Details of the Drug

General Information of Drug (ID: DMYMPNA)

• Drug Name: PMID28394193-Compound-46
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 462.3
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H21Cl2N3O4
  IUPAC Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one
  Canonical SMILES: CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C4=C(ON=C4CO)C)Cl)C
  InChI: InChI=1S/C22H21Cl2N3O4/c1-10-6-11(2)25-21(29)15(10)8-27-5-4-13-16(23)7-14(20(24)19(13)22(27)30)18-12(3)31-26-17(18)9-28/h6-7,28H,4-5,8-9H2,1-3H3,(H,25,29)
  InChIKey: WZHICSHLNWIANY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 102593999
  TTD ID: D0D4UH

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 Y641N mutant (EZH2 Y641N)	TTJW2UQ	EZH2_HUMAN	Inhibitor	[1]

References

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