foretinib   

GtoPdb Ligand ID: 5679

Synonyms: EXEL-2880 | GSK 1363089G | GSK1363089 | XL 880
Compound class: Synthetic organic
Comment: Foretinib is a small molecule ATP-competitive inhibitor principally of the protein kinases c-Met (HGFR) and vascular endothelial growth factor receptor 2 (VEGFR2, aka KDR) [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 111.25
Molecular weight 632.24
XLogP 4.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
Isomeric SMILES COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
InChI Key CXQHYVUVSFXTMY-UHFFFAOYSA-N
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Isomeric SMILES Download
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InChI standard key Download

Molecular structure representations generated using Open Babel