CP-724714   

GtoPdb Ligand ID: 7883

Synonyms: CP 724714 | CP724714
Compound class: Synthetic organic
Comment: The discovery of CP-724714 is described in [1]. The compound acts as a selective inhibitor of ERBB2 (HER2 epidermal growth factor receptor).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 98.26
Molecular weight 469.21
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COCC(=O)NCC=Cc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C
Isomeric SMILES COCC(=O)NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C
InChI InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
InChI Key LLVZBTWPGQVVLW-SNAWJCMRSA-N

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