compound 8h [PMID: 21561767]   

GtoPdb Ligand ID: 8170

Compound class: Synthetic organic
Comment: Compound 8h is reported as an inhibitor of wild type BCR-Abl and its gatekeeper mutant T315I [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 102.73
Molecular weight 582.26
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc(n1C)C(=O)NC)C
Isomeric SMILES OCCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc(n1C)C(=O)NC)C
InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
InChI Key SUXYGJZMCWKJJI-UHFFFAOYSA-N
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
Comments
Compound 8h is reported as an inhibitor of wild type BCR-Abl and its gatekeeper mutant T315I [1].
Database Links
ChEMBL Ligand CHEMBL1784637
GtoPdb PubChem SID 249565850
PubChem CID 46864270
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