JBJ-09-063   Click here for help

GtoPdb Ligand ID: 12001

Compound class: Synthetic organic
Comment: JBJ-09-063 is a negative allosteric modulator (inhibitor) of mutant-epidermal growth factor receptor (EGFR) in tumours [1]. It was designed to provide efficacy in in EGFR-mutant cancers with resistance to existing ATP-competitive receptor tyrosine kinase inhibitors.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 114.01
Molecular weight 556.19
XLogP 4.12
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN1CCC(CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(C2)C(c1cc(F)ccc1O)C(=O)Nc1nccs1
Isomeric SMILES CN1CCC(CC1)c1ccc(cc1)c1cc2c(CN(C(C(=O)Nc3nccs3)c3c(O)ccc(F)c3)C2=O)cc1
InChI InChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)
1. To C, Beyett TS, Jang J, Feng WW, Bahcall M, Haikala HM, Shin BH, Heppner DE, Rana JK, Leeper BA et al.. (2022)
An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Nat Cancer, 3 (4): 402-417. [PMID:35422503]