U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22N2O
Molecular Weight 330.4229
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ABT-239

SMILES

C[C@@H]1CCCN1CCC2=CC3=CC(=CC=C3O2)C4=CC=C(C=C4)C#N

InChI

InChIKey=KFHYZKCRXNRKRC-MRXNPFEDSA-N
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C22H22N2O
Molecular Weight 330.4229
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:52:44 UTC 2023
Edited
by admin
on Sat Dec 16 09:52:44 UTC 2023
Record UNII
86H6B395PI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ABT-239
Common Name English
BENZONITRILE, 4-(2-(2-((2R)-2-METHYL-1-PYRROLIDINYL)ETHYL)-5-BENZOFURANYL)-
Systematic Name English
(R)-4-(2-(2-(2-METHYLPYRROLIDINYL)ETHYL)BENZOFURAN-5-YL)BENZONITRILE
Systematic Name English
Code System Code Type Description
PUBCHEM
9818903
Created by admin on Sat Dec 16 09:52:44 UTC 2023 , Edited by admin on Sat Dec 16 09:52:44 UTC 2023
PRIMARY
CAS
460746-46-7
Created by admin on Sat Dec 16 09:52:44 UTC 2023 , Edited by admin on Sat Dec 16 09:52:44 UTC 2023
PRIMARY
WIKIPEDIA
ABT-239
Created by admin on Sat Dec 16 09:52:44 UTC 2023 , Edited by admin on Sat Dec 16 09:52:44 UTC 2023
PRIMARY
EPA CompTox
DTXSID00196710
Created by admin on Sat Dec 16 09:52:44 UTC 2023 , Edited by admin on Sat Dec 16 09:52:44 UTC 2023
PRIMARY
FDA UNII
86H6B395PI
Created by admin on Sat Dec 16 09:52:44 UTC 2023 , Edited by admin on Sat Dec 16 09:52:44 UTC 2023
PRIMARY
Related Record Type Details
TARGET->INVERSE AGONIST
It was ultimately dropped from human trials after showing the dangerous cardiac side effect of QT prolongation
Related Record Type Details
ACTIVE MOIETY