compound 8h [PMID: 21561767]   Click here for help

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].
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2D Structure
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Physico-chemical Properties
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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
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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)
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
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
UniChem Compound Search for chemical match using the InChIKey SUXYGJZMCWKJJI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SUXYGJZMCWKJJI-UHFFFAOYSA-N