Details of the Drug

General Information of Drug (ID: DMM3VA8)

• Drug Name: PMID27376512-Compound-Table1Example16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 379.4
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H15F2NO3
  IUPAC Name: 2-[4,6-difluoro-3-(4-hydroxyphenyl)indol-1-yl]-1-(4-hydroxyphenyl)ethanone
  Canonical SMILES: C1=CC(=CC=C1C2=CN(C3=C2C(=CC(=C3)F)F)CC(=O)C4=CC=C(C=C4)O)O
  InChI: InChI=1S/C22H15F2NO3/c23-15-9-19(24)22-18(13-1-5-16(26)6-2-13)11-25(20(22)10-15)12-21(28)14-3-7-17(27)8-4-14/h1-11,26-27H,12H2
  InChIKey: ZSLQOKAZOXSRMM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75201537
  TTD ID: D05DSL

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.