EPZ011989   

GtoPdb Ligand ID: 9273

Compound class: Synthetic organic
Comment: EPZ011989 is a 3nM selective, orally bioavailable inhibitor of EZH2 with tumor growth inhibition in a mouse xenograft model of human B cell lymphoma [1]. It has a Probe Portal entry SGC EPZ011989.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 90.14
Molecular weight 605.39
XLogP 4.94
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COCCN(C1CCC(CC1)N(c1cc(C#CCN2CCOCC2)cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)CC)C
Isomeric SMILES COCCN(C1CCC(CC1)N(c1cc(C#CCN2CCOCC2)cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)CC)C
InChI InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)
InChI Key XQFINGFCBFHOPE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
Database Links
CAS Registry No. 1598383-40-4 (source: PubChem)
GtoPdb PubChem SID 315661348
PubChem CID 73670548
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