Details of the Drug

General Information of Drug (ID: DMIS4H0)

• Drug Name: PMID27376512-Compound-Figure3CM
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 599.7
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C36H37N7O2
  IUPAC Name: 3-[2-(quinolin-4-ylamino)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-one
  Canonical SMILES: C1CN(CCC1COC2=CC3=C(C=C2)C(=O)N(C=N3)CCNC4=CC=NC5=CC=CC=C54)CCNC6=CC=NC7=CC=CC=C76
  InChI: InChI=1S/C36H37N7O2/c44-36-30-10-9-27(23-35(30)41-25-43(36)22-18-40-34-12-16-38-32-8-4-2-6-29(32)34)45-24-26-13-19-42(20-14-26)21-17-39-33-11-15-37-31-7-3-1-5-28(31)33/h1-12,15-16,23,25-26H,13-14,17-22,24H2,(H,37,39)(H,38,40)
  InChIKey: ZJSGNMNKODEYPA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 117976053
  TTD ID: D0F8AB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA [cytosine-5]-methyltransferase 3A (DNMT3A)	TTJUALD	DNM3A_HUMAN	Inhibitor	[1]

References

• [1] DNA methyltransferase inhibitors: an updated patent review (2012-2015).Expert Opin Ther Pat. 2016 Sep;26(9):1017-30.