PF-562271   

GtoPdb Ligand ID: 9381

Synonyms: PF-00562271 | PF-562,271 | PF-562,271-26 [1]
Compound class: Synthetic organic
Comment: PF-562271 is an experimental ATP-competitive focal adhesion kinase (FAK; official name protein tyrosine kinase 2) inhibitor, designed to investigate the anti-tumour effects of FAK inhibition [1]. Note that this compound may be used as the besylate (PubChem CID 16118986) as detailed in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 137.59
Molecular weight 507.13
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(n1)NCc1cccnc1N(S(=O)(=O)C)C)C(F)(F)F
Isomeric SMILES O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(n1)NCc1cccnc1N(S(=O)(=O)C)C)C(F)(F)F
InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
InChI Key MZDKLVOWGIOKTN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
Synonyms
PF-00562271 | PF-562,271 | PF-562,271-26 [1]
Comments
PF-562271 is an experimental ATP-competitive focal adhesion kinase (FAK; official name protein tyrosine kinase 2) inhibitor, designed to investigate the anti-tumour effects of FAK inhibition [1]. Note that this compound may be used as the besylate (PubChem CID 16118986) as detailed in [1].
Database Links
ChEMBL Ligand CHEMBL1084546
GtoPdb PubChem SID 328083483
PubChem CID 11713159
RCSB PDB Ligand YAM
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SynPHARM 83989 (in complex with protein tyrosine kinase 2)