EGFR/ErbB-2 inhibitor   

GtoPdb Ligand ID: 5964

Synonyms: 4557W
Compound class: Synthetic organic
Comment: This compound is a cell-permeable, potent, reversible, and ATP-competitive inhibitor of EGFR and ERBB2 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.5
Molecular weight 387.16
XLogP 4.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)OCc1ccccc1
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)OCc1ccccc1
InChI InChI=1S/C23H21N3O3/c1-27-21-12-19-20(13-22(21)28-2)24-15-25-23(19)26-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,25,26)
InChI Key DNOKYISWMVFYFA-UHFFFAOYSA-N
Bioactivity Comments
Treatment with a 10μM solution of this compound inhibits EGFR activity by 97% [4].
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 Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2x10-8 M) [2]
erb-b2 receptor tyrosine kinase 2 Hs Inhibitor Inhibition 7.1 pIC50 - 2
pIC50 7.1 (IC50 7.9x10-8 M) [2]