E-4031 DIHYDROCHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H27N3O3S.2ClH
Molecular Weight	474.444
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.Cl.CC1=CC=CC(CCN2CCC(CC2)C(=O)C3=CC=C(NS(C)(=O)=O)C=C3)=N1

InChI

InChIKey=ZQBNWMFBOSOOLX-UHFFFAOYSA-N

InChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H

HIDE SMILES / InChI

Molecular Formula	C21H27N3O3S
Molecular Weight	401.522
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
HERG 92 Target ID: CHEMBL240 Sources: https://www.ncbi.nlm.nih.gov/pubmed/12190308\|https://www.ncbi.nlm.nih.gov/pubmed/25653065\|https://www.ncbi.nlm.nih.gov/pubmed/25219538	Blocker 537		7.7 nM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:21:27 UTC 2023` Edited by `admin` on `Sat Dec 16 15:21:27 UTC 2023`
Record UNII	814AT2BQO7
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

E-4031 DIHYDROCHLORIDE

Code

English

METHANESULFONAMIDE, N-(4-((1-(2-(6-METHYL-2-PYRIDINYL)ETHYL)-4-PIPERIDINYL)CARBONYL)PHENYL)-, HYDROCHLORIDE (1:2)

Systematic Name

English

Code System Code Type Description

CAS

113559-13-0

Created by admin on Sat Dec 16 15:21:27 UTC 2023 , Edited by admin on Sat Dec 16 15:21:27 UTC 2023

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PUBCHEM

3087190

Created by admin on Sat Dec 16 15:21:27 UTC 2023 , Edited by admin on Sat Dec 16 15:21:27 UTC 2023

PRIMARY

FDA UNII

814AT2BQO7

Created by admin on Sat Dec 16 15:21:27 UTC 2023 , Edited by admin on Sat Dec 16 15:21:27 UTC 2023

PRIMARY

EPA CompTox

DTXSID30150461

Created by admin on Sat Dec 16 15:21:27 UTC 2023 , Edited by admin on Sat Dec 16 15:21:27 UTC 2023

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