compound 8h [PMID: 21561767]

Ligand id: 8170

Name: compound 8h [PMID: 21561767]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 102.73
Molecular weight 582.26
XLogP 4.17
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N,1-dimethylimidazole-2-carboxamide
Database Links
ChEMBL Ligand CHEMBL1784637
GtoPdb PubChem SID 249565850
PubChem CID 46864270
Search Google for chemical match using the InChIKey SUXYGJZMCWKJJI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SUXYGJZMCWKJJI
Search UniChem for chemical match using the InChIKey SUXYGJZMCWKJJI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SUXYGJZMCWKJJI
Comments
Compound 8h is reported as an inhibitor of wild type BCR-Abl and its gatekeeper mutant T315I [1].