vabametkib   Click here for help

GtoPdb Ligand ID: 12391

Synonyms: formula 17 [WO2015046653A1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN vabametkib (an hepatocyte growth factor receptor [c-Met; MET] inhibitor that is intended as an antineoplastic agent). The structure is claimed in patent WO2015046653A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 119.04
Molecular weight 566.3
XLogP 2.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1)c1cnc(nc1)N1CCO[C@@H](C1)Cn1nnc2c1nc(cn2)c1cnn(c1)C
Isomeric SMILES [C@@H]1(Cn2nnc3c2nc(cn3)c2cn(C)nc2)CN(CCO1)c1ncc(cn1)c1ccc(CN2CCN(C)CC2)cc1
InChI InChI=1S/C29H34N12O/c1-37-7-9-39(10-8-37)17-21-3-5-22(6-4-21)23-13-31-29(32-14-23)40-11-12-42-25(19-40)20-41-28-27(35-36-41)30-16-26(34-28)24-15-33-38(2)18-24/h3-6,13-16,18,25H,7-12,17,19-20H2,1-2H3/t25-/m0/s1
InChI Key PQJGYYZYYMVBDF-VWLOTQADSA-N
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Molecular structure representations generated using Open Babel