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
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Molecular structure representations generated using Open Babel