Details of the Drug

General Information of Drug (ID: DMYLVTQ)

• Drug Name: PMID28394193-Compound-41
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 662.8
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C39H46N6O4
  IUPAC Name: tert-butyl 4-[5-[1-butan-2-yl-3-methyl-4-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamoyl]indol-6-yl]pyridin-2-yl]piperazine-1-carboxylate
  Canonical SMILES: CCC(C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C(=O)NCC5=C6C=CC=CC6=C(NC5=O)C)C
  InChI: InChI=1S/C39H46N6O4/c1-8-25(3)45-23-24(2)35-31(36(46)41-22-32-30-12-10-9-11-29(30)26(4)42-37(32)47)19-28(20-33(35)45)27-13-14-34(40-21-27)43-15-17-44(18-16-43)38(48)49-39(5,6)7/h9-14,19-21,23,25H,8,15-18,22H2,1-7H3,(H,41,46)(H,42,47)
  InChIKey: LTHICEHOVQKREU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118101320
  TTD ID: D0BT6Y

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.