Tianeptine - ≥98% , CAS No.72797-41-2

CAS: 72797-41-2 Cat. No.: T413226 Molecular Weight: 436.95 EC Number: 276-851-9 PubChem CID: 68870

GRADE & PURITY ≥98%

Synonyms

7-((3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic acid | 7-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid | HY-90003 | 7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-diox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Tianeptine Tianeptine (S-1574, JNJ-39823277, TPI-1062) is an antidepressant agent that act as an atypical agonist of the μ-opioid receptor with clinically negligible effects on the δ- and κ-opioid receptors.

Targets

5-HT ; μ-opioid receptor (for human μ-opioid receptor) ; 383 nM(Ki)

In vitro

Tianeptine modulates glutamatergic transmission. It restores stress-induced reduction of dendritic arborization in hippocampal neurons and reverses stress-induced inhibition of long-term potentiation at excitatory synapses in the hippocampus and prefrontal cortex. Tianeptine is a serotonin reuptake enhancer and has an antidepressant efficacy.

In vivo

In preclinical studies, tianeptine has beneficial effects in a number of behavioral models related to depression, anxiety and other stress-related disorders.

Specifications

Synonyms

7-((3-Chloro-6-methyl-5, 5-dioxido-6, 11-dihydrodibenzo[c, f][1, 2]thiazepin-11-yl)amino)heptanoic acid | 7-[[(11R)-3-chloro-6-methyl-5, 5-dioxo-11H-benzo[c][2, 1]benzothiazepin-11-yl]amino]heptanoic acid | HY-90003 | 7-[(3-Chloro-6, 11-dihydro-6-methyl-5, 5-diox

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Tianeptine (S-1574, JNJ-39823277, TPI-1062) is an antidepressant agent that act as an atypical agonist of the μ-opioid receptor with clinically negligible effects on the δ- and κ-opioid receptors.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 1.222
• HBD Count: 1
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 488184183
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184183
• Canonical Smiles: CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
• IUPAC Name: 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
• InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
• INCHI: 1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
• Isomeric SMILES: CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
• Alternate CAS: 66981-73-5
• PubChem CID: 68870
• Molecular Weight: 436.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Aralkylamines Halogenated fatty acids Heterocyclic fatty acids Organosulfonamides Aryl chlorides Benzenoids Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Heterocyclic fatty acid - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Not available

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Rattus norvegicus (775804 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 87 mg/mL (199.1 mM); Ethanol: -1 mg/mL
• DMSO(mg / mL) Max Solubility: 87
• DMSO(mM) Max Solubility: 199.107449364916
• Molecular Weight: 437.000 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 436.122 Da
• Monoisotopic Mass: 436.122 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1