defactinib   Click here for help

GtoPdb Ligand ID: 7910

Synonyms: PF-04554878 | VS-6063
PDB Ligand
Compound class: Synthetic organic
Comment: Defactinib (VS-6063) is an orally bioavailable, second generation, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities [1,9]. Phase 1 clinical trial results show that Defactinib is well tolerated and exhibits some clinical efficacy in patients (albeit in only two reported subjects) with advanced solid tumours [3,11].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 150.48
Molecular weight 510.14
XLogP 2.2
No. Lipinski's rules broken 1
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Canonical SMILES CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F
Isomeric SMILES CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F
InChI InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9928 defactinib
Synonyms Click here for help
PF-04554878 | VS-6063
Database Links Click here for help
ChEMBL Ligand CHEMBL3137331
GtoPdb PubChem SID 249565593
PubChem CID 25117126
Search Google for chemical match using the InChIKey FWLMVFUGMHIOAA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey FWLMVFUGMHIOAA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FWLMVFUGMHIOAA-UHFFFAOYSA-N