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
SMILES / InChI / InChIKey
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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
InChI Key CSGQVNMSRKWUSH-IAGOWNOFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,4R)-4-amino-1-[[4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
Synonyms Click here for help
BMS 690514 | BMS690514
Database Links Click here for help
CAS Registry No. 859853-30-8
GtoPdb PubChem SID 223366208
PubChem CID 11349170
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