CP-724714   Click here for help

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).
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methoxy-N-[(E)-3-[4-[[3-methyl-4-(6-methylpyridin-3-yl)oxyphenyl]amino]quinazolin-6-yl]prop-2-enyl]acetamide
Synonyms Click here for help
CP 724714 | CP724714
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9649889
Reactome Reaction Reactome logo R-HSA-9652264, R-HSA-9665121
Other databases
CAS Registry No. 383432-38-0
ChEMBL Ligand CHEMBL483321
GtoPdb PubChem SID 223366212
PubChem CID 9874913
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Tocris
CP 724714
Cat. No. 5973