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)
1. Lee BY, Timpson P, Horvath LG, Daly RJ. (2015)
FAK signaling in human cancer as a target for therapeutics.
Pharmacol Ther, 146: 132-49. [PMID:25316657]
2. Tancioni I, Uryu S, Sulzmaier FJ, Shah NR, Lawson C, Miller NL, Jean C, Chen XL, Ward KK, Schlaepfer DD. (2014)
FAK Inhibition disrupts a β5 integrin signaling axis controlling anchorage-independent ovarian carcinoma growth.
Mol Cancer Ther, 13 (8): 2050-61. [PMID:24899686]
3. Tanjoni I, Walsh C, Uryu S, Tomar A, Nam JO, Mielgo A, Lim ST, Liang C, Koenig M, Sun C et al.. (2010)
PND-1186 FAK inhibitor selectively promotes tumor cell apoptosis in three-dimensional environments.
Cancer Biol Ther, 9 (10): 764-77. [PMID:20234191]