Details of the Drug

General Information of Drug (ID: DMO5479)

• Drug Name: PMID28394193-Compound-40
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 628.8
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C37H45FN4O4
  IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
  Canonical SMILES: CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3C4=C(C=CC=C4F)C(NC3=O)C)C5=CC=C(C=C5)CN6CCOCC6
  InChI: InChI=1S/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
  InChIKey: FUYGRYVZMCQDEP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118095598
  TTD ID: D0QH1J

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.