Details of the Drug

General Information of Drug (ID: DMP7DL6)

• Drug Name: PMID27376512-Compound-Figure3CN
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 594.7
  Logarithm of the Partition Coefficient (xlogp); 7.7
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C38H38N6O
  IUPAC Name: N-[(4-phenylphenyl)methyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
  Canonical SMILES: C1CN(CCC1COC2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)C5=CC=CC=C5)CCNC6=CC=NC7=CC=CC=C76
  InChI: InChI=1S/C38H38N6O/c1-2-6-30(7-3-1)31-12-10-28(11-13-31)25-41-38-34-15-14-32(24-37(34)42-27-43-38)45-26-29-17-21-44(22-18-29)23-20-40-36-16-19-39-35-9-5-4-8-33(35)36/h1-16,19,24,27,29H,17-18,20-23,25-26H2,(H,39,40)(H,41,42,43)
  InChIKey: GPQPTJSUKRSGBL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 117968550
  TTD ID: D02VTV

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.