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

Details

Stereochemistry ACHIRAL
Molecular Formula C20H20BrN3O2S
Molecular Weight 446.361
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of H-89

SMILES

BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1

InChI

InChIKey=ZKZXNDJNWUTGDK-NSCUHMNNSA-N
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

HIDE SMILES / InChI

Molecular Formula C20H20BrN3O2S
Molecular Weight 446.361
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
135.0 nM [Ki]
80.0 nM [IC50]
120.0 nM [IC50]
270.0 nM [IC50]
Substance Class Chemical
Record UNII
M876330O56
Record Status Validated (UNII)
Record Version