Details of the Drug

General Information of Drug (ID: DM4Q6XZ)

• Drug Name: PMID27376512-Compound-Table1Example5
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 437.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C23H19NO8
  IUPAC Name: 2-[6-methoxy-3-(2,3,4-trihydroxyphenyl)indol-1-yl]-1-(2,3,4-trihydroxyphenyl)ethanone
  Canonical SMILES: COC1=CC2=C(C=C1)C(=CN2CC(=O)C3=C(C(=C(C=C3)O)O)O)C4=C(C(=C(C=C4)O)O)O
  InChI: InChI=1S/C23H19NO8/c1-32-11-2-3-12-15(13-4-6-17(25)22(30)20(13)28)9-24(16(12)8-11)10-19(27)14-5-7-18(26)23(31)21(14)29/h2-9,25-26,28-31H,10H2,1H3
  InChIKey: SFHIQZITSGPFGB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 73774653
  TTD ID: D09FMS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA [cytosine-5]-methyltransferase 1 (DNMT1)	TT6S2FE	DNMT1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
DNA [cytosine-5]-methyltransferase 1 (DNMT1)	DTT	DNMT1	2.06E-08	0.71	15.47
DNA [cytosine-5]-methyltransferase 1 (DNMT1)	DTT	DNMT1	1.27E-05	0.97	2.41

References

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