Clomipramine HCl - ≥99% , Serotonin transporter inhibitor, CAS No.17321-77-6, Serotonin transporter inhibitor

CAS: 17321-77-6 Cat. No.: C129687 Molecular Weight: 351.31 EC Number: 241-344-3 PubChem CID: 68539

GRADE & PURITY ≥99%

Synonyms

CLOMIPRAMINE HYDROCHLORIDE (EP MONOGRAPH) | LP00307 | Tox21_500307 | (3-{5-chloro-2-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride | 3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz(Z)[b,f]azepine-5-prop

Storage

Room temperature

Shipped In

Normal

Overview

Clomipramine HCl is a hydrochloride salt of clomipramine which is a serotonin transporter (SERT), norepinephrine transporter (NET) dopamine transporter (DAT) blocker with Ki of 0.14, 54 and 3 nM, respectively.
A selective ST, SLC6A2, and DAT inhibitor

Specifications

Synonyms

CLOMIPRAMINE HYDROCHLORIDE (EP MONOGRAPH) | LP00307 | Tox21_500307 | (3-{5-chloro-2-azatricyclo[9.4.0.0, 3, 8]pentadeca-1(11), 3(8), 4, 6, 12, 14-hexaen-2-yl}propyl)dimethylamine hydrochloride | 3-Chloro-10, 11-dihydro-N, N-dimethyl-5H-dibenz(Z)[b, f]azepine-5-prop

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Clomipramine hydrochloride (Anafranil) is a hydrochloride salt of clomipramine which is an ST (serotonin transporter/SERT), SLC6A2 (norepinephrine transporter/NET), and DAT (dopamine transporter) blocker with Ki of 0.14, 54 and 3 nM, respectively. Clomipr

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Mechanism of action

Serotonin transporter inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184172
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184172
• Canonical Smiles: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
• IUPAC Name: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
• InChIKey: WIMWMKZEIBHDTH-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H
• Isomeric SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
• WGK Germany: 3
• RTECS: HN9055000
• PubChem CID: 68539
• Molecular Weight: 351.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alkyldiarylamines Azepines Benzenoids Aryl chlorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - Azepine - Benzenoid - Aryl halide - Aryl chloride - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrochloride - Organopnictogen compound - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• External Descriptors: hydrochloride

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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TIM10 Mitochondrial import inner membrane translocase subunit TIM10 (1435 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (125 mg/ml), ethanol (70 mg/ml at 25 °C), chloroform (1:3), DMSO (70 mg/ml at 25 °C), and dilute aqueous acid.
• Sensitivity: heat and light sensitive
• Molecular Weight: 351.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 350.132 Da
• Monoisotopic Mass: 350.132 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3