VS-4718   Click here for help

GtoPdb Ligand ID: 8742

Synonyms: PND-1186 | PND1186
Compound class: Synthetic organic
Comment: VS-4718 is an investigational, potent, reversible and orally active inhibitor of focal adhesion kinase (FAK; PTK2) [3]. FAK inhibitors are being investigated for their anti-cancer effects due to the association of increased FAK expression with tumor progression, and the links between integrins and FAK in the adhesion pathways [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 87.75
Molecular weight 501.2
XLogP 4.53
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)c1ccccc1Nc1cc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCOCC1
Isomeric SMILES CNC(=O)c1ccccc1Nc1cc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCOCC1
InChI InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
Bioactivity Comments
At 0.1µM VS-4718 (PND-1186 in the study), Flt3 (FMS-like tyrosine kinase 3) is the only kinase in a panel screening assay to be inhibited by >50% [3]. At 1µM VS-4718, six other kinases are inhibited by >50% [3].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein tyrosine kinase 2 Primary target of this compound Hs Inhibitor Inhibition 8.8 pIC50 - 3
pIC50 8.8 (IC50 1.5x10-9 M) [3]