Details of the Drug

General Information of Drug (ID: DMIFTUN)

• Drug Name: PMID27376512-Compound-Table1Example11
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 467.4
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C24H21NO9
  IUPAC Name: 2-[4,6-dimethoxy-3-(2,3,4-trihydroxyphenyl)indol-1-yl]-1-(2,3,4-trihydroxyphenyl)ethanone
  Canonical SMILES: COC1=CC2=C(C(=C1)OC)C(=CN2CC(=O)C3=C(C(=C(C=C3)O)O)O)C4=C(C(=C(C=C4)O)O)O
  InChI: InChI=1S/C24H21NO9/c1-33-11-7-15-20(19(8-11)34-2)14(12-3-5-16(26)23(31)21(12)29)9-25(15)10-18(28)13-4-6-17(27)24(32)22(13)30/h3-9,26-27,29-32H,10H2,1-2H3
  InChIKey: GBDRNHMXDAEPNN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75201485
  TTD ID: D04JIH

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.
• [2] Efficacy and safety of extended dosing schedules of CC-486 (oral azacitidine) in patients with lower-risk myelodysplastic syndromes. Leukemia. 2016 Apr;30(4):889-96.
• [3] S110, a 5-Aza-2'-deoxycytidine-containing dinucleotide, is an effective DNA methylation inhibitor in vivo and can reduce tumor growth. Mol Cancer Ther. 2010 May;9(5):1443-50.
• [4] Immunomodulatory action of the DNA methyltransferase inhibitor SGI-110 in epithelial ovarian cancer cells and xenografts. Epigenetics. 2015;10(3):237-46.
• [5] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [6] Anticancer activity of stabilized palifosfamide in vivo: schedule effects, oral bioavailability, and enhanced activity with docetaxel and doxorubicin. Anticancer Drugs. 2012 Feb;23(2):173-84.
• [7] Metabolism, mechanism of action and sensitivity profile of fluorocyclopentenylcytosine (RX-3117; TV-1360). Invest New Drugs. 2013 Dec;31(6):1444-57.
• [8] Antroquinonol D, isolated from Antrodia camphorata, with DNA demethylation and anticancer potential. J Agric Food Chem. 2014 Jun 18;62(24):5625-35.