U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C20H11N5OS
Molecular Weight 369.399
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HI-TOPK-032

SMILES

O=C(NC1=CC2=C(C#N)C3=NC4=CC=CC=C4N=C3N2C=C1)C5=CC=CS5

InChI

InChIKey=BCSBXWKRZUPFHW-UHFFFAOYSA-N
InChI=1S/C20H11N5OS/c21-11-13-16-10-12(22-20(26)17-6-3-9-27-17)7-8-25(16)19-18(13)23-14-4-1-2-5-15(14)24-19/h1-10H,(H,22,26)

HIDE SMILES / InChI

Molecular Formula C20H11N5OS
Molecular Weight 369.399
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
9.6 µM [IC50]
Substance Class Chemical
Record UNII
VH977A8H53
Record Status Validated (UNII)
Record Version