Details of the Drug

General Information of Drug (ID: DMKU7GD)

• Drug Name: PMID27376512-Compound-Table1Example8
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 435.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H21NO7
  IUPAC Name: 1-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-4,6-dimethoxyindol-1-yl]ethanone
  Canonical SMILES: COC1=CC2=C(C(=C1)OC)C(=CN2CC(=O)C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
  InChI: InChI=1S/C24H21NO7/c1-31-15-9-17-24(23(10-15)32-2)16(13-3-5-18(26)20(28)7-13)11-25(17)12-22(30)14-4-6-19(27)21(29)8-14/h3-11,26-29H,12H2,1-2H3
  InChIKey: VZIMIRNNOGRJFC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75201482
  TTD ID: D0RT6C

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.