Details of the Drug

General Information of Drug (ID: DM2KVDH)

• Drug Name: PMID28394193-Compound-27
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 542.7
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C31H38N6O3
  IUPAC Name: 1-butan-2-yl-N-[(2-methoxy-6-methyl-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)OC)C
  InChI: InChI=1S/C31H38N6O3/c1-6-21(4)37-18-19(2)29-24(30(39)34-17-25-27(38)13-20(3)35-31(25)40-5)14-23(15-26(29)37)22-7-8-28(33-16-22)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: RKSMELDENOCZPF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 76684269
  TTD ID: D09GFF

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]

References

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