Details of the Drug

General Information of Drug (ID: DMEU4Y1)

• Drug Name: PMID28394193-Compound-49
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 464.4
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H27Cl2N3O3
  IUPAC Name: 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
  Canonical SMILES: CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C(C)C4CN(C4)C)Cl)OC
  InChI: InChI=1S/C23H27Cl2N3O3/c1-12-7-19(31-4)17(22(29)26-12)11-28-6-5-15-18(24)8-16(21(25)20(15)23(28)30)13(2)14-9-27(3)10-14/h7-8,13-14H,5-6,9-11H2,1-4H3,(H,26,29)
  InChIKey: YSHFYFJAQGEFJV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118572078
  TTD ID: D0PB6T

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.