BMS-690514   Click here for help

GtoPdb Ligand ID: 7879

Synonyms: BMS 690514 | BMS690514
Compound class: Synthetic organic
Comment: BMS-690514 is a potent inhibitor of human epidermal growth factor (EGF) receptors EGFR, HER2 and HER4 and vascular endothelial growth factor receptors (VEGFRs) 1-3 [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 100.94
Molecular weight 368.2
XLogP 1.79
No. Lipinski's rules broken 0
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Canonical SMILES COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CCC(C(C1)O)N
Isomeric SMILES COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N
InChI InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
epidermal growth factor receptor Primary target of this compound Hs Inhibitor Inhibition 8.3 pIC50 - 2
pIC50 8.3 (IC50 5x10-9 M) [2]
erb-b2 receptor tyrosine kinase 2 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 1.9x10-8 M) [2]
kinase insert domain receptor Primary target of this compound Hs Inhibitor Inhibition 7.3 pIC50 - 2
pIC50 7.3 (IC50 5x10-8 M) [2]
fms related receptor tyrosine kinase 3 Hs Inhibitor Inhibition 7.0 pIC50 - 2
pIC50 7.0 (IC50 1.1x10-7 M) [2]