brivanib   

GtoPdb Ligand ID: 5671

Synonyms: BMS 540215 | BMS-540215
Compound class: Synthetic organic
Comment: Brivanib (BMS-540215) is a potent ATP-competitive inhibitor of VEGFR2. Its discovery is reported in [1].
The International Non-proprietary Name (INN) brivanib alaninate has PubChem CID 11154925, and this represents the prodrug used in clinical trials.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 84.67
Molecular weight 370.14
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C)O
Isomeric SMILES C[C@H](COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C)O
InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
InChI Key WCWUXEGQKLTGDX-LLVKDONJSA-N
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Molecular structure representations generated using Open Babel