compound 52 [PMID: 36749735]   Click here for help

GtoPdb Ligand ID: 12412

Compound class: Synthetic organic
Comment: This compound is an inhibitor of EGFR with double mutations at L858R (activating mutation) and T790M (gatekeeper resistance mutation) [1]. It was designed to combat advanced tumours that are driven by this mutated kinase, whilst sparing function of the wild type EGFR.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 81.56
Molecular weight 498.62
XLogP 2.53
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)NC1=C(C=CC(=C1)C2=C(C3=CC=CC=C3)OC4=C2C(=NC=N4)NC(C)C)N(C)CCN(C)C
Isomeric SMILES CN(CCN(C)C)C=1C(NC(C=C)=O)=CC(=CC1)C2=C(C3=CC=CC=C3)OC4=C2C(NC(C)C)=NC=N4
InChI InChI=1S/C29H34N6O2/c1-7-24(36)33-22-17-21(13-14-23(22)35(6)16-15-34(4)5)25-26-28(32-19(2)3)30-18-31-29(26)37-27(25)20-11-9-8-10-12-20/h7-14,17-19H,1,15-16H2,2-6H3,(H,33,36)(H,30,31,32)
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Molecular structure representations generated using Open Babel