EI1   Click here for help

GtoPdb Ligand ID: 7013

Synonyms: KB-145943
Compound class: Synthetic organic
Comment: EI1 is a potent and selective small molecule inhibitor of EZH2 (aka KMT6) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 90.68
Molecular weight 390.21
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(n1ccc2c1cc(C#N)cc2C(=O)NCc1c(C)cc([nH]c1=O)C)CC
Isomeric SMILES CCC(n1ccc2c1cc(C#N)cc2C(=O)NCc1c(C)cc([nH]c1=O)C)CC
InChI InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
InChI Key PFHDWRIVDDIFRP-UHFFFAOYSA-N
References
1. Qi W, Chan H, Teng L, Li L, Chuai S, Zhang R, Zeng J, Li M, Fan H, Lin Y et al.. (2012)
Selective inhibition of Ezh2 by a small molecule inhibitor blocks tumor cells proliferation.
Proc. Natl. Acad. Sci. U.S.A., 109 (52): 21360-5. [PMID:23236167]