Details of the Drug

General Information of Drug (ID: DME6FWY)

• Drug Name: PMID28394193-Compound-44
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 417.3
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H21BrN2O3
  IUPAC Name: 9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
  Canonical SMILES: CC1=CCOC2=C(C1)C=C(C=C2Br)C(=O)NCC3=C(C=C(NC3=O)C)C
  InChI: InChI=1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)
  InChIKey: FKDNRFGIZCNPMK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118096614
  ChEBI ID: CHEMBL5188141
  TTD ID: D0U9OH

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.