Details of the Drug

General Information of Drug (ID: DM6T2FM)

• Drug Name: PMID28394193-Compound-14
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 543.7
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C31H41N7O2
  IUPAC Name: 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-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(N(N=C5OC)CC)C)C
  InChI: InChI=1S/C31H41N7O2/c1-7-21(4)37-19-20(3)29-25(30(39)34-18-26-22(5)38(8-2)35-31(26)40-6)15-24(16-27(29)37)23-9-10-28(33-17-23)36-13-11-32-12-14-36/h9-10,15-17,19,21,32H,7-8,11-14,18H2,1-6H3,(H,34,39)
  InChIKey: NMLLGPWQRDDVGB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90467336
  TTD ID: D0GT7A

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]
EZH2 Y641F mutant (EZH2 Y641F)	TTJBYRU	EZH2_HUMAN	Inhibitor	[1]

References

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