EGFR inhibitor 57   Click here for help

GtoPdb Ligand ID: 12278

Compound class: Synthetic organic
Comment: This compound is an experimental allosteric inhibitor of EGFRL858R [1]. It was designed for potential to overcome EGFRC797S-mediated resistance in non-small-cell lung cancers that are positive for the activating EGFRL858R mutation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 129.34
Molecular weight 681.27
XLogP 5.68
No. Lipinski's rules broken 1
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Canonical SMILES OCC1CCN(CC1)Cc1ccc(cc1)C#Cc1cc(C(F)F)c2c(c1C)nn(c2)C(c1ncn2c1CCC12CC1)C(=O)Nc1nccs1
Isomeric SMILES FC(F)c1c2cn(nc2c(c(c1)C#Cc1ccc(cc1)CN1CCC(CC1)CO)C)C(c1ncn2c1CCC12CC1)C(=O)Nc1sccn1
InChI InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)
1. Obst-Sander U, Ricci A, Kuhn B, Friess T, Koldewey P, Kuglstatter A, Hewings D, Goergler A, Steiner S, Rueher D et al.. (2022)
Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J Med Chem, 65 (19): 13052-13073. [PMID:36178776]