EAI045   Click here for help

GtoPdb Ligand ID: 9222

Compound class: Synthetic organic
Comment: EAI045 is an allosteric inhibitor of mutant forms of the EGFR found in lung cancers whilst sparing the wild-type receptor [1]. Allosteric inhibitors are being developed to overcome acquired resistance to current EGFR tyrosine kinase inhibitors which bind to the ATP pocket of the enzyme, which is the location of the many identified resistance mutations.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 110.77
Molecular weight 383.07
XLogP 1.9
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(c(c1)C(N1Cc2c(C1=O)cccc2)C(=O)Nc1nccs1)O
Isomeric SMILES Fc1ccc(c(c1)C(N1Cc2c(C1=O)cccc2)C(=O)Nc1nccs1)O
InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)