WZ4002   Click here for help

GtoPdb Ligand ID: 9176

PDB Ligand
Compound class: Synthetic organic
Comment: WZ4002 is a third generation EGFR inhibitor tool compound which potently inhibits the T790M EGFR mutant and suppresses the growth of cells bearing this mutation [1-2].
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 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 494.18
XLogP 3.93
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
1. Sakuma Y, Yamazaki Y, Nakamura Y, Yoshihara M, Matsukuma S, Nakayama H, Yokose T, Kameda Y, Koizume S, Miyagi Y. (2012)
WZ4002, a third-generation EGFR inhibitor, can overcome anoikis resistance in EGFR-mutant lung adenocarcinomas more efficiently than Src inhibitors.
Lab Invest, 92 (3): 371-83. [PMID:22157722]
2. Zhou W, Ercan D, Chen L, Yun CH, Li D, Capelletti M, Cortot AB, Chirieac L, Iacob RE, Padera R et al.. (2009)
Novel mutant-selective EGFR kinase inhibitors against EGFR T790M.
Nature, 462 (7276): 1070-4. [PMID:20033049]