PKI166   Click here for help

GtoPdb Ligand ID: 7642

Synonyms: NVP-PKI166 | PKI-166
Compound class: Synthetic organic
Comment: PKI166 is an experimental, reversible inhibitor of epidermal growth factor receptor tyrosine kinase [1]. This is compound 46 in [2]. Development of this compound as a clinical candidate has been terminated.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 73.83
Molecular weight 330.15
XLogP 4.77
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc(cc1)c1[nH]c2c(c1)c(ncn2)NC(c1ccccc1)C
Isomeric SMILES Oc1ccc(cc1)c1[nH]c2c(c1)c(ncn2)N[C@@H](c1ccccc1)C
InChI InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/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 Hs Inhibitor Inhibition 8.4 pIC50 - 2
pIC50 8.4 (IC50 3.7x10-9 M) [2]