General Information of Drug (ID: DMNWCUJ)

Drug Name
PMID28394193-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 526.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H38N6O2
IUPAC Name
1-butan-2-yl-N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide
Canonical SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(NC(=CC5=O)C)C)C
InChI
InChI=1S/C31H38N6O2/c1-6-21(4)37-18-19(2)30-25(31(39)34-17-26-22(5)35-20(3)13-28(26)38)14-24(15-27(30)37)23-7-8-29(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,21,32H,6,9-12,17H2,1-5H3,(H,34,39)(H,35,38)
InChIKey
GSJUSSJURDTFPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
75203283
TTD ID
D0Z0NC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Enhancer of zeste homolog 2 (EZH2) TT9MZCQ EZH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 EZH2 inhibitors: a patent review (2014-2016).Expert Opin Ther Pat. 2017 Jul;27(7):797-813.