TC-OT-39

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H40N8O2S
Molecular Weight	600.777
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN1N=CC2=C1NC3=CC=CC=C3N(C2)C(=O)C4=CC(C)=C(CNC(=O)N5CCC[C@H]5C(=S)N6CCCN(C)CC6)C=C4

InChI

InChIKey=KSNHHKZYKYNBEI-NDEPHWFRSA-N

InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1

HIDE SMILES / InChI

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/15357997

TC OT 39 was developed as potent non-peptide oxytocin receptor partial agonist and V2 vasopressin receptor agonist. Also was a V1a vasopressin receptor antagonist.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Oxytocin receptor 19 Target ID: CHEMBL2049 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15357997	Partial Agonist 290	33.0 nM [EC50]
Vasopressin V2 receptor 15 Target ID: CHEMBL1790 Sources: https://www.ncbi.nlm.nih.gov/pubmed/20104850	Agonist 2678	850.0 nM [EC50]
Vasopressin V1a receptor 17 Target ID: CHEMBL1889 Sources: https://www.ncbi.nlm.nih.gov/pubmed/20104850	Antagonist 2778	330.0 nM [Ki]

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

PubMed

Title	Date	PubMed
Non-peptide oxytocin agonists.	2004 Sep 6	15357997
Subtlety of the structure-affinity and structure-efficacy relationships around a nonpeptide oxytocin receptor agonist.	2010 Feb 25	20104850

Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Name

Type

Language

TC-OT-39

Code

English

TCOT39

Code

English

1-PYRROLIDINECARBOXAMIDE, N-((4-((4,10-DIHYDRO-1-METHYLPYRAZOLO(3,4-B)(1,5)BENZODIAZEPIN-5(1H)-YL)CARBONYL)-2-METHYLPHENYL)METHYL)-2-((HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)THIOXOMETHYL)-, (2S)-

Systematic Name

English

(2S)-N-((4-((4,10-DIHYDRO-1-METHYLPYRAZOLO(3,4-B)(1,5)BENZODIAZEPIN-5(1H)-YL)CARBONYL)-2-METHYLPHENYL)METHYL)-2-((HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)THIOXOMETHYL)-1-PYRROLIDINECARBOXAMIDE

Systematic Name

English

Code System Code Type Description

PUBCHEM

135413563