compound 24 [PMID: 23441572]   Click here for help

GtoPdb Ligand ID: 8147

Compound class: Synthetic organic
Comment: Compound 24 targets wild yype and mutant Abl kinases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 65.77
Molecular weight 532.22
XLogP 5.24
No. Lipinski's rules broken 1
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Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cncc2n1ccn2)C
Isomeric SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cncc2n1ccn2)C
InChI InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-33-18-27-34-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
Bioactivity Comments
Compound 24 inhibits wild type and common variants of Abl kinase with IC50 values < 1nM [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ABL proto-oncogene 1, non-receptor tyrosine kinase Primary target of this compound Hs Inhibitor Inhibition 9.3 pIC50 - 1
pIC50 9.3 (IC50 5x10-10 M) [1]
ABL proto-oncogene 2, non-receptor tyrosine kinase Hs Inhibitor Inhibition 8.7 – 9.0 pIC50 - 1
pIC50 8.7 – 9.0 (IC50 2x10-9 – 1x10-9 M) [1]