Details of the Drug

General Information of Drug (ID: DMM3VA8)

Drug Name
PMID27376512-Compound-Table1Example16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 379.4
Topological Polar Surface Area (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.