Details of the Drug

General Information of Drug (ID: DM2I9HY)

• Drug Name: PMID28394193-Compound-52
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 552.4
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H31Cl2N3O6
  IUPAC Name: 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
  Canonical SMILES: CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C(C4CCN(CC4)C(=O)CO)OC)Cl)OC
  InChI: InChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
  InChIKey: AARGZKBSIZRPJQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118580510
  TTD ID: D0LR5O

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.