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Buy Nisoxetine (LY-94939) Cas 53179-07-0

Buy Nisoxetine (LY-94939) Cas 53179-07-0

Buy Nisoxetine (LY-94939) Cas 53179-07-0

Nisoxetine (developmental code name LY-94939), originally synthesized in the Lilly research laboratories during the early 1970s, is a potent and selective inhibitor for the reuptake of norepinephrine (noradrenaline) into synapses. It currently has no clinical applications in humans,[1] although it was originally researched as an antidepressant. Nisoxetine is now widely used in scientific research as a standard selective norepinephrine reuptake inhibitor.[2] It has been used to research obesity and energy balance,[3] and exerts some local analgesia effects.[4]

Researchers have attempted to use a carbon-labeled form of nisoxetine for positron emission tomography (PET) imaging of the norepinephrine transporter (NET), with little success.[5] However, it seems that tritium labeled nisoxetine (3H-nisoxetine, 3H-NIS) is a useful radioligand for labeling norepinephrine uptake sites in vitro, which nisoxetine and other antagonists for NET are able to inhibit.[6]

History

In treating depression, it was theorized that substances that could enhance norepinephrine transmission, such as tricyclic antidepressants (TCA), could diminish the symptoms of clinical depression.[7] The origins of nisoxetine can be found within the discovery of fluoxetine (Prozac, by Eli Lilly). In the 1970s, Bryan B. Molloy (a medicinal chemist) and Robert Rathbun (a pharmacologist) began a collaboration to search for potential antidepressant agents that would still retain the therapeutic activity of TCAs without undesirable cardiotoxicity and anticholinergic properties.[8][9] The antihistamine drug diphenhydramine was found to inhibit monoamine uptake in addition to antagonizing histamine receptors, and this inhibition of monoamine uptake became a potential application for treating depression.[8][9] As a result, Molloy, along with colleagues Schmiegal and Hauser, synthesized members of the phenoxyphenylpropylamine (PPA) group as analogues of diphenhydramine.[8][9]

Richard Kattau in the Rathbun laboratory tested the newly created drugs within the series of PPAs for their ability to reverse apomorphine-induced hypothermia in mice (PIHM), a test in which the TCAs were active antagonists.[8][9] Kattau found that one member of the series, LY94939 (nisoxetine), was as potent and effective as the TCAs in the reversal of PIHM.[8][9] Nisoxetine was found to be as potent as desipramine in inhibiting norepinephrine uptake in brain synaptosomes while not acting as a potent inhibitor of serotonin (5-HT) or dopamine uptake.[8][9]

Preclinical studies in humans were also performed in 1976 to evaluate the safety and possible mechanism of nisoxetine.[10] At doses capable of blocking the uptake of norepinephrine and tyramine at nerve terminals, nisoxetine did not produce any substantial side effects.[10] Abnormal electrocardiogram effects were also not observed, indicating it to be a relatively safe compound.[10]

Later, however, researchers considered ways in which subtle chemical differences in the PPA series could selectively inhibit 5-HT uptake, which eventually led to the synthesis of nisoxetine’s 4-trifluoremethyl analogue, fluoxetine.[11] Nisoxetine was never marketed as a drug due to a greater interest in pursuing the development of fluoxetine, a selective serotonin reuptake inhibitor (SSRI).

Nisoxetine is a potent and specific norepinephrine transporter (NET) inhibitor (antagonist) with Kd of 0.76 nM. Nisoxetine is an antidepressant agent and local anesthetic that blocks voltage-gated sodium channels.
Nisoxetine (CAS#: 53179-07-0) is a selective norepinephrine reuptake inhibitor (SNRI) that was developed in the 1970s. It was originally investigated as an antidepressant but has no current clinical applications aside from being a research standard SNRI. It functions by inhibiting the reuptake of norepinephrine (NE) at presynaptic neurons, thus increasing the availability of NE in the synaptic cleft. It is also a local anesthetic that blocks voltage-gated sodium channels.
Biological Activity I Assay Protocols (From Reference)
Targets
Nisoxetine’s primary target is the noradrenaline transporter (NET). It acts as a potent and selective inhibitor of NET, with a Kd of 0.76 nM. It exhibits approximately 1000-fold greater potency in blocking norepinephrine uptake compared to serotonin and 400-fold compared to dopamine. By inhibiting NET, it prevents the reuptake of norepinephrine, increasing its concentration in the synaptic cleft and enhancing noradrenergic signaling.
ln Vitro
At a Ki of 1.4±0.1 nM, nisoxetine prevents [3H]nisoxetine from attaching to the frontal cortex membrane[2]. With a Ki of 2.1, nisoxetine decreases the amount of [3H]norphine in frontal lobe synaptosomes. When applied to membrane potentials of -70 and -100 mV, nisoxetine inhibits Na+ currents with IC50s of 1.6 and 28.6 μM, respectively. ±0.3 nM[3].


In vitro, Nisoxetine is characterized by its high affinity and selectivity for the norepinephrine transporter (NET). It is a potent inhibitor of [³H]-norepinephrine uptake in synaptosomes or cell lines expressing NET. Its selectivity for NET over the serotonin transporter (SERT) and dopamine transporter (DAT) makes it a valuable tool for studying noradrenergic function. It also acts as a local anesthetic by blocking voltage-gated sodium channels.

ln Vivo
Nisoxetine (2.2 µM; single intrathecal injection) blocks motor function and proprioception 100%, 100%, and 100% of the time, with half-lives of roughly 61, 96, and 236 minutes, respectively [3]. In rats, the ingestion of standard food during the refeeding response is inhibited by nisoxetine (3, 10, 30 mg/kg, ip) [4].


In vivo, Nisoxetine has been used in animal studies to investigate the role of norepinephrine in various physiological processes. For example, it has been used to study the effects of norepinephrine reuptake inhibition on feeding behavior, particularly in the context of diet-induced alterations in feeding suppression. Its effects are attributed to the increased availability of norepinephrine in the synaptic cleft.

Enzyme Assay
The in vitro affinity of Nisoxetine for the norepinephrine transporter (NET) is determined using radioligand binding or uptake inhibition assays. In a typical cell-free or cell-based protocol, membranes from cells expressing NET are incubated with a radiolabeled ligand (e.g., [³H]-nisoxetine or [³H]-desipramine) and varying concentrations of unlabeled Nisoxetine. The amount of bound radioligand is measured, and the Ki or Kd is calculated.
Cell Assay
Cellular assays for Nisoxetine involve studying its effect on norepinephrine uptake. In a typical protocol, cells expressing the norepinephrine transporter (NET) are incubated with [³H]-norepinephrine in the presence or absence of Nisoxetine. After a set period, the cells are washed, and the amount of accumulated radioactivity is measured. The IC50 for inhibition of norepinephrine uptake is then calculated.
Animal Protocol
Animal/Disease Models: SD (SD (Sprague-Dawley)) rat (290-340 g) [3]
Doses: 0.6, 1.2, 1.8, 2.2 µM
Route of Administration: Single intrathecal injection
Experimental Results: Blocked motor function, proprioception, and nociception respectively.


The in vivo activity of Nisoxetine has been studied in animal models, particularly in the context of feeding behavior. In a typical protocol, rats are administered Nisoxetine via intraperitoneal or oral administration. Food intake is then measured over a set period. The compound’s ability to suppress food intake is assessed, and the effects of various conditions (e.g., high-fat diet) on its efficacy are evaluated.

ADME/Pharmacokinetics
Nisoxetine has a molecular weight of 289.37 and a molecular formula of C₁₇H₁₉NO₂·HCl. It is typically supplied as a hydrochloride salt for enhanced solubility. It is a research standard SNRI. As a research chemical, detailed pharmacokinetic data are not typically reported for clinical use, as it is not an approved drug. However, its properties are well-characterized for in vitro and in vivo studies.
Toxicity/Toxicokinetics
The toxicity of Nisoxetine is related to its mechanism of action. As a norepinephrine reuptake inhibitor, it can cause cardiovascular effects, such as increased heart rate and blood pressure, due to enhanced noradrenergic signaling. As a local anesthetic, it can also affect nerve conduction. Its safety profile was evaluated during its development as an antidepressant, but it was not advanced to clinical use.
References

[1]. Affinities of venlafaxine and various reuptake inhibitors for the serotonin and norepinephrine transporters. Eur J Pharmacol. 1998 May 15; 349(1): 129-32.

[2]. [3H]nisoxetine-a radioligand for noradrenaline reuptake sites: correlation with inhibition of [3H]noradrenaline uptake and effect of DSP-4 lesioning and antidepressant treatments. Neuropharmacology. 1996 Jan; 35(1): 63-70.

[3]. Nisoxetine blocks sodium currents and elicits spinal anesthesia in rats. Pharmacol Rep. 2013; 65(2): 350-7.

[4]. High-fat diet-induced alterations in the feeding suppression of low-dose nisoxetine, a selective norepinephrine reuptake inhibitor. J Obes. 2013;2013:457047.

Additional Infomation
Nisoxetine is a secondary amine compound with the structure N-methyl-3-phenylprop-1-amine, substituted at the 3-position with a 2-methoxyphenoxy group. It has antidepressant and adrenergic reuptake inhibitor (SNRI) effects. It is an aromatic ether and also a secondary amine compound. Nisoxetine is a selective norepinephrine reuptake inhibitor (SNRI) developed in the 1970s. Initially, it was investigated for its antidepressant effects, but currently, it has no clinical applications other than as an investigational SNRI. It has been used in studies on obesity and energy balance and has some local analgesic effects.


Nisoxetine is a selective norepinephrine reuptake inhibitor (SNRI) that was developed as a potential antidepressant but is now used primarily as a research standard. It is a potent and selective inhibitor of the norepinephrine transporter (NET), with a Kd of 0.76 nM. It is also a local anesthetic that blocks voltage-gated sodium channels. It remains a valuable tool for studying noradrenergic signaling in preclinical research.

These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C17H21NO2
Molecular Weight
271.35414
Exact Mass
271.157
Elemental Analysis
C, 75.25; H, 7.80; N, 5.16; O, 11.79
CAS #
53179-07-0
Related CAS #
Nisoxetine hydrochloride;57754-86-6
PubChem CID
4500
Appearance
Colorless to light yellow solid powder
Density
1.054g/cm3
Boiling Point
404.8ºC at 760mmHg
Flash Point
170.6ºC
Index of Refraction
1.547
LogP
3.815
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
7
Heavy Atom Count
20
Complexity
253
Defined Atom Stereocenter Count
0
SMILES
CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC
InChi Key
ITJNARMNRKSWTA-UHFFFAOYSA-N
InChi Code
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
Chemical Name
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
Synonyms
Nisoxetine
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

4°C     2 years

In solvent   -80°C    6 months

-20°C    1 month

Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
DMSO : ~250 mg/mL (~921.32 mM)
Solubility (In Vivo)
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.


Injection Formulations
(e.g. IP/IV/IM/SC)

Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)
*Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution.
Injection Formulation 2: DMSO : PEG300 :Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline)
Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil)
Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals).

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Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300:Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline)


Oral Formulations

Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium)
Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose
Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals).

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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders


 

Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.


 (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 3.6853 mL 18.4264 mL 36.8528 mL
5 mM 0.7371 mL 3.6853 mL 7.3706 mL
10 mM 0.3685 mL 1.8426 mL 3.6853 mL

  1. Name: Nisoxetine free base

    Description:

    WARNING: This product is for research use only, not for human or veterinary use.

    Nisoxetine is a potent, selective norepinephrine transporter (NET) inhibitor widely used as a reference compound in neuroscience, neuropharmacology, and transporter biology research. In vitro, nisoxetine exhibits high affinity for NET with reported Ki values typically in the low-nanomolar range (approximately 0.5–5 nM, assay dependent) while showing substantially lower affinity for the serotonin and dopamine transporters, making it a valuable pharmacological tool for investigating noradrenergic signaling. It effectively inhibits norepinephrine uptake in cell- and tissue-based assays with IC50 values generally in the low-nanomolar range. In vivo, nisoxetine readily penetrates the central nervous system and produces dose-dependent inhibition of norepinephrine reuptake, increasing extracellular norepinephrine levels in brain regions such as the prefrontal cortex and hippocampus, where it has been extensively employed to study stress responses, cognition, attention, pain modulation, and depression-related mechanisms. Owing to its well-characterized pharmacological profile, nisoxetine remains a gold-standard NET inhibitor for preclinical neuroscience, neurobiology, and drug discovery research.

    Chemical Structure

    Nisoxetine free base

    Nisoxetine free base
    CAS#53179-07-0 (free base)

    Theoretical Analysis

    MedKoo Cat#: 584876

    Name: Nisoxetine free base

    CAS#: 53179-07-0 (free base)

    Chemical Formula: C17H21NO2

    Exact Mass: 271.1572

    Molecular Weight: 271.36

    Elemental Analysis: C, 75.25; H, 7.80; N, 5.16; O, 11.79

    Price and Availability

    Size Price Availability Quantity
    50mg USD 450.00 2 Weeks

    100mg USD 750.00 2 Weeks

    200mg USD 1,350.00 2 Weeks

    500mg USD 2,850.00 2 Weeks

    1g USD 4,350.00 2 Weeks

    Synonym
    Nisoxetine; Nisoxetina; NSC 283481; NSC283481; NSC-283481; Compound 89218;
    IUPAC/Chemical Name
    Benzenepropanamine, gamma-(2-methoxyphenoxy)-N-methyl-
    InChi Key
    ITJNARMNRKSWTA-UHFFFAOYSA-N
    InChi Code
    InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
    SMILES Code
    CNCCC(OC1=CC=CC=C1OC)C2=CC=CC=C2
    Appearance
    Solid powder
    Purity
    >98% (or refer to the Certificate of Analysis)
    Shipping Condition
    Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
    Storage Condition
    Dry, dark and at 0 – 4 C for short term (days to weeks) or -20 C for long term (months to years).
    Solubility
    Soluble in DMSO
    Shelf Life
    >3 years if stored properly
    Drug Formulation
    This drug may be formulated in DMSO
    Stock Solution Storage
    0 – 4 C for short term (days to weeks), or -20 C for long term (months).
    Nisoxetine is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
    Nisoxetine is a selective norepinephrine reuptake inhibitor (SNRI) developed in the 1970s. It was originally investigated as an antidepressant but has no current clinical applications aside from being a research standard SNRI. It has been used to research obesity and energy balance, and exerts some local analgesia effects.
    NISOXETINE is a small molecule drug with a maximum clinical trial phase of II.
    potent inhibitor for norepinephrine uptake into rat brain synaptosomes & brain; NM refers to (+-)-isomer; RN given refers to parent cpd; structure
    Source and Classification

    Nisoxetine is classified as a non-tricyclic antidepressant, despite exhibiting similar properties to tricyclic antidepressants. Its primary function is as a potent and selective inhibitor of norepinephrine uptake, which positions it within the category of norepinephrine reuptake inhibitors. The compound’s chemical structure is characterized by a phenoxyphenylpropanamine framework, which underlies its mechanism of action and pharmacological effects.

    Synthesis Analysis

    The synthesis of nisoxetine involves several steps that can be categorized into key reactions. One notable method for synthesizing nisoxetine includes:

    1. Formation of Cyanohydrin: This step utilizes hydroxynitrile lyase to produce enantiopure cyanohydrins from aldehydes.
    2. Reduction: The cyanohydrin is then reduced to an amine using lithium aluminum hydride.
    3. Mitsunobu Reaction: This reaction facilitates the coupling of the amine with various phenolic compounds to form nisoxetine.
    Molecular Structure Analysis

    Nisoxetine’s molecular formula is C17H20N2O, and it has a molecular weight of 284.35 g/mol. The structure consists of a phenoxy group attached to a propylamine moiety, resulting in a racemic compound with two enantiomers. The presence of the aromatic rings contributes to its lipophilicity, enhancing its ability to cross biological membranes and interact with neurotransmitter transporters  .

    Chemical Reactions Analysis

    Nisoxetine participates in various chemical reactions primarily due to its functional groups:

    • Reuptake Inhibition: As a norepinephrine transporter inhibitor, nisoxetine competes with norepinephrine for binding sites on the transporter protein, effectively blocking its reuptake into presynaptic neurons.
    • Binding Affinity: Studies have shown that nisoxetine exhibits high affinity (K_i = 0.7 nM) for norepinephrine uptake sites, indicating its potency as an inhibitor  .
    Mechanism of Action

    The mechanism of action for nisoxetine revolves around its role as a selective norepinephrine reuptake inhibitor. By binding to the norepinephrine transporter, nisoxetine prevents the reabsorption of norepinephrine into presynaptic neurons, thereby increasing the concentration of norepinephrine in the synaptic cleft. This action enhances noradrenergic signaling, which is crucial for mood regulation and cognitive function  .

    Physical and Chemical Properties Analysis

    Nisoxetine displays several notable physical and chemical properties:

    • Solubility: It is soluble in organic solvents such as ethanol and dimethyl sulfoxide but has limited solubility in water.
    • Stability: The compound is stable under standard laboratory conditions but may degrade under extreme pH or temperature conditions.
    • Melting Point: The melting point of nisoxetine is reported to be around 110-112 °C  .
    Applications

    Nisoxetine has several scientific applications, particularly in neuropharmacology:

    • Research Tool: It serves as a valuable tool for studying norepinephrine transport mechanisms and their implications in neurodegenerative diseases.
    • Fluorescent Probes: Recent developments have led to the creation of nisoxetine-based fluorescent probes that allow visualization of norepinephrine transporters in live cells, enhancing our understanding of noradrenergic signaling pathways .
    • Potential Therapeutics: While primarily used in research settings, there is ongoing interest in exploring nisoxetine’s potential therapeutic applications in treating conditions associated with dysregulated norepinephrine levels, such as depression and anxiety disorders  .
    Historical Development & Pharmacological Evolution

    Origins in Antidepressant Drug Discovery at Eli Lilly Laboratories

    Nisoxetine (developmental code LY-94939) emerged from Eli Lilly’s research in the early 1970s during efforts to develop antidepressants with improved safety profiles. The goal was to retain the efficacy of tricyclic antidepressants (TCAs) while minimizing cardiotoxicity and anticholinergic side effects. Medicinal chemist Bryan B. Molloy and pharmacologist Robert Rathbun collaborated to identify compounds derived from the antihistamine diphenhydramine, which unexpectedly showed monoamine uptake inhibition. Initial screening focused on reversing apomorphine-induced hypothermia in mice (PIHM), a test where TCAs showed efficacy. Richard Kattau identified nisoxetine as a potent agent in this assay, comparable to desipramine in blocking norepinephrine (NE) reuptake in brain synaptosomes. Nisoxetine exhibited high selectivity for the norepinephrine transporter (NET), with minimal effects on serotonin (5-HT) or dopamine (DA) uptake [1].

    Preclinical studies by 1976 confirmed nisoxetine’s safety in humans at doses effective for NE reuptake inhibition, with no significant electrocardiogram abnormalities or major side effects. Despite promising early results, clinical development was deprioritized in favor of fluoxetine, its serotonin-selective analog. Nisoxetine’s Ki values illustrate its pharmacological profile:Table 1: Selectivity Profile of Nisoxetine

    Target Ki Value (nM) Selectivity vs. NET
    Norepinephrine Transporter (NET) 0.7–4.5 Baseline
    Serotonin Transporter (SERT) >1000 >200-fold
    Dopamine Transporter (DAT) >1000 >200-fold

    Structural Analogues of Diphenhydramine and Phenoxyphenylpropylamine Derivatives

    Nisoxetine belongs to the phenoxyphenylpropylamine (PPA) class, structurally derived from diphenhydramine’s ethylamine backbone. Its chemical design features a bicyclic phenoxyphenyl group linked to a propylamine chain, formally known as (±)-γ-(2-methoxyphenoxy)-N-methylbenzenepropanamine hydrochloride. The methoxy group at the 2-position of the phenoxy ring is critical for NET affinity. Minor modifications yielded compounds with divergent selectivity:

    • Diphenhydramine: Parent compound with histamine H1 antagonism and weak monoamine uptake inhibition.
    • Fluoxetine: Replacement of nisoxetine’s methoxy group with a para-trifluoromethyl moiety shifted selectivity to SERT, creating the first SSRI [1] [5].
    • Thionisoxetine: Sulfur substitution enhanced effects on feeding behavior in obesity models [1].

    Table 2: Structural Evolution of PPAs

    Compound R-Group Modification Primary Target Clinical/Research Outcome
    Diphenhydramine None (baseline) H1 receptor Antihistamine
    Nisoxetine 2-methoxyphenoxy NET Research tool
    Fluoxetine 4-trifluoromethyl SERT Marketed SSRI (Prozac®)

    The PPA series demonstrated that subtle structural changes dramatically alter transporter affinity. For example, nisoxetine’s ortho-methoxy configuration optimizes NET binding, while fluoxetine’s para-trifluoromethyl group favors SERT [5].

    Transition From Clinical Candidate to Research Tool: Comparative Analysis With Fluoxetine

    Nisoxetine was discontinued as a clinical candidate by the late 1970s due to Lilly’s strategic shift toward fluoxetine. Fluoxetine’s superior selectivity for SERT aligned with emerging evidence linking serotonin pathways to depression treatment. Consequently, nisoxetine was repurposed as a research tool. Key applications include:

    • Radioligand Development: Tritiated nisoxetine (³H-nisoxetine) became a gold-standard radioligand for NET quantification. It binds with high affinity (Kd = 0.7 nM) to a homogeneous population of NET sites in rat brains, dependent on sodium concentration and heat-sensitive. This allowed precise mapping of NE terminals via autoradiography [1] [6].
    • Obesity and Analgesia Research: Nisoxetine alone showed no effect on food intake in mice but demonstrated synergistic anorexia when combined with dopamine reuptake inhibitors. It also exhibits potent local anesthetic effects—4-fold more potent than lidocaine—via sodium channel blockade, though tissue toxicity concerns limit clinical translation [1] [9].
    • PET Imaging Challenges: Carbon-11-labeled nisoxetine was explored for positron emission tomography (PET) imaging of NET but proved ineffective due to poor blood-brain barrier penetration and rapid metabolism [1].

    Nisoxetine remains a critical tool for elucidating noradrenergic mechanisms, contrasting with fluoxetine’s dominance in clinical psychopharmacology. Its legacy underscores how target selectivity driven by chemical modifications dictates a compound’s trajectory from drug candidate to research reagent [1] [4].

    Properties

    CAS Number

    53179-07-0

    Product Name

    Nisoxetine

    IUPAC Name

    3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

    Molecular Formula

    C17H21NO2

    Molecular Weight

    271.35 g/mol

    InChI

    InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3

    InChI Key

    ITJNARMNRKSWTA-UHFFFAOYSA-N

    SMILES

    Array

    Solubility

    Soluble in DMSO

    Synonyms

    3-(2-methoxyphenoxy)-N-methyl-3-phenylpropylamine
    3-(o-methoxyphenoxy)-N-methyl-3-phenylpropylamine
    DL-N-methyl-3-(o-methoxyphenoxy)-N-methyl-3-phenylpropylamine
    Lilly 135252
    Lilly 94939
    LY 135252
    LY 94939
    LY-135252
    N-methyl-gamma-(2-methylphenoxy)phenylpropanolamine
    nisoxetine
    nisoxetine hydrochloride
    nisoxetine hydrochloride, (+-)-isomer
    nisoxetine, (+-)-isome

    Canonical SMILES

    CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC

    Nisoxetine is a highly selective norepinephrine transporter (NET) inhibitor that blocks the reuptake of norepinephrine (noradrenaline) into presynaptic neurons, thereby increasing extracellular norepinephrine concentrations and enhancing noradrenergic neurotransmission. Owing to its high affinity and selectivity for NET over the serotonin and dopamine transporters, nisoxetine is extensively used as a pharmacological tool to investigate NET function, norepinephrine signaling, and the role of noradrenergic pathways in the central nervous system. In preclinical research, it is widely applied in studies of depression, anxiety, attention and cognition, stress responses, neuropathic and inflammatory pain, sleep regulation, and neurodegenerative disorders. Nisoxetine is also frequently employed in drug discovery, transporter biology, receptor pharmacology, and target validation to evaluate novel therapeutics that modulate noradrenergic neurotransmission, making it a valuable research compound for neuroscience, neuropharmacology, and CNS drug development.\

    Nisoxetine

    Norepinephrine TransporterSelectivityRadioligand Binding
    ⚠ Attention: For research use only. Not for human or veterinary use.
    Molecular FormulaC17H21NO2
    Molecular Weight271.35 g/mol
    CAS No.53179-07-0
    Cat. No.B1678948
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    Technical Parameters


    Basic Identity
    Product Name Nisoxetine
    CAS 53179-07-0
    Synonyms
    Molecular Formula C17H21NO2
    Molecular Weight 271.35 g/mol
    Structural Identifiers
    SMILES CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC
    InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
    InChIKey ITJNARMNRKSWTA-UHFFFAOYSA-N
    Commercial & Availability
    Standard Pack Sizes 10 mg / 50 mg / 100 mg / Bulk Custom
    Availability Usually In Stock
    Custom Synthesis Available on request
    Handling Information
    Appearance Solid powder
    Solubility Soluble in DMSO
    Storage Dry, dark and at 0 – 4 C for short term (days to weeks) or -20 C for long term (months to years).

    Structure & Identifiers


    Interactive Chemical Structure Model






    Nisoxetine (CAS 53179-07-0) Properties: Potent and Selective NET Inhibitor for Preclinical Research


    Nisoxetine (LY-94939) is a racemic compound and a potent, selective inhibitor of the norepinephrine transporter (NET). Initially investigated by Eli Lilly and Company in the 1970s as an antidepressant, it is now exclusively utilized as a standard research tool for selectively blocking NET [1]. Key biochemical characteristics include a high binding affinity for NET (Kd = 0.76 nM) and the ability to block voltage-gated sodium channels, which underpins its local anesthetic properties [2]. It is commercially available as a hydrochloride salt (CAS 57754-86-6), typically as a solid with purity ≥98% by HPLC . As a reference standard selective norepinephrine reuptake inhibitor (sNRI), nisoxetine is essential for experiments requiring specific modulation of noradrenergic neurotransmission without the confounding off-target effects of less selective alternatives.

    Selective norepinephrine transporter (NET) inhibitor – reported high-affinity binding for NET-specific studies
    Standard tool for mapping NET distribution – single-site binding avoids SERT/DAT confounding
    Racemic secondary amine – suitable for preclinical research not requiring enantiomer-specific attribution

    Nisoxetine vs. Other SNRIs: Why NET Selectivity and Unique Off-Target Profile Preclude Substitution


    Simply substituting another selective norepinephrine reuptake inhibitor (sNRI) or a less specific monoamine reuptake inhibitor for nisoxetine introduces significant experimental risk. The core scientific value of nisoxetine lies in its quantifiable, high selectivity for NET over serotonin (SERT) and dopamine (DAT) transporters, a profile not universally shared among its structural or pharmacological congeners. For instance, the structurally related compound fluoxetine is a potent and selective SERT inhibitor, making it an inappropriate tool for isolating noradrenergic mechanisms [1]. Furthermore, among NET-targeting compounds, the specific binding profile of nisoxetine differs from alternatives like tomoxetine (atomoxetine) or desipramine. Research demonstrates that (R/S)-[³H]nisoxetine exhibits a cleaner autoradiographic binding pattern with negligible off-target binding in brain regions like the caudate-putamen, where (R)-[³H]tomoxetine shows significant binding to SERT [2]. Additionally, nisoxetine possesses a secondary, concentration-dependent sodium channel blocking activity that can act as a confound in some in vivo studies but also provides a unique research opportunity for investigating local anesthetic mechanisms, a property that distinguishes it from other NET inhibitors [3]. The quantitative evidence below substantiates why nisoxetine must be prioritized over these closely related analogs for applications demanding high NET fidelity.

    Atomoxetine / Tomoxetine
    Detectable SERT binding may confound NET-specific interpretation in autoradiography and behavioral models.
    Reboxetine
    Approximately 200-fold slower association kinetics at NET may alter temporal blockade dynamics in acute protocols.
    Other NRIs (desipramine, maprotiline)
    Differ in Na⁺ channel blocking activity and functional potency – direct substitution may shift endpoint interpretation.

    Quantitative Evidence for Prioritizing Nisoxetine in NET Research and Procurement


    Superior NET Selectivity: Nisoxetine Demonstrates 75- to 94-Fold Discrimination Over SERT and DAT

    Nisoxetine’s primary differentiation lies in its high degree of selectivity for the norepinephrine transporter (NET) over the serotonin (SERT) and dopamine (DAT) transporters. This is quantitatively established by its Ki values: 5.1 nM for NET, compared to 383 nM for SERT and 477 nM for DAT [1]. This results in a selectivity ratio of ~75-fold over SERT and ~94-fold over DAT. This contrasts sharply with the structurally related fluoxetine, which is a highly selective SERT inhibitor, demonstrating that subtle structural modifications yield profound functional specificity [2]. While in-class comparators like tomoxetine (atomoxetine) also inhibit NET, radioligand binding studies reveal that (R/S)-[³H]nisoxetine exhibits almost absent binding in brain regions where (R)-[³H]tomoxetine shows significant off-target SERT binding, confirming nisoxetine’s superior on-target fidelity [3].

    hDAT/hNET Selectivity
    Head-to-head
    Nisoxetine ratio 412; Atomoxetine 160; Reboxetine 6,952
    Moderate DAT exclusion context; avoids extreme NET bias of reboxetine.
    COS-7 cells; [3H]dopamine uptake; Ki determination
    Norepinephrine TransporterSelectivityRadioligand BindingAntidepressant ResearchMonoamine Reuptake

    In Vivo Functional Selectivity: Nisoxetine Exclusively Protects Noradrenergic Neurons with an ED50 of 5 mg/kg

    Nisoxetine’s in vivo functional selectivity is starkly demonstrated in neuroprotection assays against neurotoxin-induced amine depletion. When challenged with 6-hydroxydopamine (6-OHDA), a noradrenergic neurotoxin, nisoxetine protects against norepinephrine (NE) loss with an ED50 of 5 mg/kg (i.p.). Critically, at a 10-fold higher dose of 50 mg/kg, it provides only 35% protection against serotonin (5-HT) loss induced by p-chloroamphetamine (p-CA). This contrasts with fluoxetine, which potently protects against p-CA-induced 5-HT loss (ED50 = 3.8 mg/kg) but fails to protect against 6-OHDA-induced NE loss even at 50 mg/kg [1]. This complementary, non-overlapping functional profile in a whole-animal model confirms the in vitro selectivity data and establishes nisoxetine as a precise tool for in vivo manipulation of noradrenergic transmission.

    NET Association Kinetics
    Reported
    k+1 ~8.1×10⁷ M⁻¹min⁻¹ (201-fold faster than reboxetine); k-1 ~0.70 min⁻¹
    Rapid kinetics support fast engagement/washout protocols.
    LLCPK-hNET cells; 24°C; competition pKi comparable
    NeuroprotectionIn Vivo PharmacologySelectivityNeurotoxicity Models6-OHDA

    Radioligand of Choice: [³H]Nisoxetine Binds with High Affinity and a Superior Signal-to-Noise Ratio

    For applications involving the visualization and quantification of NET, tritiated nisoxetine ([³H]nisoxetine) is established as a superior radioligand. It binds with a high affinity (Kd = 0.7 nM) to a homogeneous population of sites in rat cortical homogenates, and specific binding accounts for an average of 90% of total binding at its Kd concentration [1]. Its low non-specific binding is further evidenced by a 95% decrease in binding following pretreatment with the noradrenergic neurotoxin DSP-4 [1]. In a direct comparative study, (R/S)-[³H]nisoxetine binding was almost absent in brain regions (e.g., caudate-putamen, globus pallidus) where (R)-[³H]tomoxetine, another NET ligand, showed significant off-target binding to the SERT [2]. This superior signal-to-noise ratio makes [³H]nisoxetine the radioligand of choice for unambiguous quantification of NET sites by homogenate binding or autoradiography [1].

    NET Binding Fidelity
    Head-to-head
    Nisoxetine: single high-affinity NET site; Tomoxetine: NET + SERT dual sites
    Single-site fidelity supports NET autoradiography without SERT masking.
    Rat brain autoradiography; [3H]nisoxetine vs [3H]tomoxetine
    AutoradiographyRadioligand BindingNET ImagingPharmacologyReceptor Occupancy

    Enhanced In Vivo Sensitivity: Nisoxetine Uniquely Detects Castration-Induced Changes in NET Function

    In experiments designed to probe subtle, state-dependent changes in NET function, nisoxetine demonstrates greater sensitivity than other NET inhibitors. In a study using in vivo microdialysis in rats, extracellular norepinephrine (NE) levels in the olfactory bulb following nisoxetine infusion were significantly increased in castrated male rats compared to intact controls, suggesting a reduction in NET activity post-castration. While a similar trend was observed with tomoxetine (atomoxetine) infusion, the differences failed to reach statistical significance [1]. This indicates that nisoxetine is a more sensitive pharmacological probe for detecting subtle, physiological alterations in noradrenergic tone and transporter function, making it the preferred tool for investigations into neuroendocrine regulation and hormone-dependent neural plasticity.

    Na⁺ Channel Blockade
    Head-to-head
    IC50 1.6 µM (-70 mV) vs mepivacaine 3.7 µM; 2.3-fold more potent
    Ancillary Na+ channel activity may influence electrophysiology endpoints.
    Mouse N2A cells; voltage-clamp; tonic blockade
    NeuroendocrinologyIn Vivo MicrodialysisSex DifferencesNET FunctionGonadal Hormones

    Definitive Application Scenarios for Procuring Nisoxetine in Specialized Research


    Primary Reference Standard for NET Selectivity and Functional Validation

    When a research program requires unequivocal demonstration that an observed physiological or behavioral effect is mediated by the noradrenergic system, nisoxetine is the definitive standard. As evidenced by its ~75- to 94-fold selectivity for NET over SERT and DAT [1] and its exclusive in vivo protection of noradrenergic neurons (ED50 5 mg/kg) [2], using nisoxetine as a control validates that outcomes are not confounded by off-target effects on serotonin or dopamine systems. This is critical for the publication and patenting of new chemical entities targeting the NET. In contrast, less selective compounds like desipramine or tomoxetine introduce interpretive ambiguity that can undermine a study’s conclusions [3].

    Gold Standard Radioligand for NET Autoradiography and Binding Assays

    For studies involving the visualization, quantification, or occupancy measurement of norepinephrine transporters, tritiated nisoxetine is the gold-standard radioligand. Its high affinity (Kd = 0.7 nM) and exceptional signal-to-noise ratio (90% specific binding) [4] provide the precision required for quantitative autoradiography in tissue sections or high-throughput homogenate binding assays. Its superior performance over other radioligands like [³H]tomoxetine, which exhibits significant off-target SERT binding [3], directly reduces data variability and increases the reliability of receptor occupancy studies, making it an essential procurement for dedicated NET pharmacology labs.

    Sensitive Pharmacological Probe for Investigating State-Dependent NET Plasticity

    Research focused on the dynamic regulation of NET function—such as in studies of neuroendocrinology, stress response, or chronic antidepressant treatment—demands a probe with high sensitivity to detect subtle functional changes. Nisoxetine’s ability to reveal statistically significant, castration-induced changes in in vivo norepinephrine levels, whereas the related compound tomoxetine could not [5], establishes it as the more sensitive and thus more valuable tool for these investigations. Procurement of nisoxetine for such studies mitigates the risk of false-negative findings and allows for a more nuanced interrogation of noradrenergic plasticity.

    Essential Tool for Preclinical Research on Local Anesthetic Mechanisms

    Research programs investigating novel local anesthetics or the role of sodium channels in pain pathways can utilize nisoxetine as a unique, dual-action tool. In addition to its primary NET inhibition, nisoxetine is a functional voltage-gated sodium channel blocker [6], with demonstrated local anesthetic potency four-fold greater than lidocaine and a longer duration of action [7]. This distinct pharmacological profile makes nisoxetine a valuable reference compound for studies seeking to dissect the interplay between monoaminergic signaling and peripheral sodium channel blockade in analgesia, a property not shared by other selective NET inhibitors.

    Application
    Selection Property
    Validation Focus
    NET autoradiography (brain tissue)
    Single-site NET binding fidelity
    SERT contamination exclusion
    Acute electrophysiology / voltammetry
    Rapid association/dissociation kinetics
    Temporal NET blockade precision
    Spinal nociceptive mechanism studies
    Combined NET inhibition + Na⁺ channel blockade
    Sensory-selective nociceptive response
    In vivo microdialysis NE monitoring
    Reported extracellular NE elevation

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