Details of the Drug

General Information of Drug (ID: DMGZ9MW)

• Drug Name: PMID28394193-Compound-13
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 529.7
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C30H39N7O2
  IUPAC Name: 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-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(NC5=O)CC)C)C
  InChI: InChI=1S/C30H39N7O2/c1-6-20(4)36-18-19(3)28-24(29(38)33-17-25-21(5)37(7-2)34-30(25)39)14-23(15-26(28)36)22-8-9-27(32-16-22)35-12-10-31-11-13-35/h8-9,14-16,18,20,31H,6-7,10-13,17H2,1-5H3,(H,33,38)(H,34,39)
  InChIKey: MQDSSXUQHUNJLJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86765324
  TTD ID: D0TA4N

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.