General Information of Drug (ID: DMW2Q6N)

Drug Name
NSC-54162
Synonyms
NSC-54162; NSC54162; AC1Q5WTA; AC1L6CM2; CHEMBL611994; 2,2'-{[(2-hydroxyphenyl)methanediyl]disulfanediyl}diacetic acid; ZINC1685025; Acetic acid, (salicylidenedithio)di-; 4265-51-4; Acetic acid, [(o-hydroxybenzylidene)dithio]di-; Acetic acid,2'-[[(2-hydroxyphenyl)methylene]bis(thio)]bis-; 2-[carboxymethylsulfanyl-(2-hydroxyphenyl)methyl]sulfanylacetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 288.3
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H12O5S2
IUPAC Name
2-[carboxymethylsulfanyl-(2-hydroxyphenyl)methyl]sulfanylacetic acid
Canonical SMILES
C1=CC=C(C(=C1)C(SCC(=O)O)SCC(=O)O)O
InChI
InChI=1S/C11H12O5S2/c12-8-4-2-1-3-7(8)11(17-5-9(13)14)18-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)
InChIKey
DNZSITNGPBYEIL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
243918
CAS Number
4265-51-4
TTD ID
D0FN7C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA [cytosine-5]-methyltransferase (DNMT) TTHVCUP NOUNIPROTAC Inhibitor [1]
DNA [cytosine-5]-methyltransferase 3B (DNMT3B) TT6VZ78 DNM3B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation. Bioorg Med Chem. 2010 Jan 15;18(2):822-9.
2 DNA methyltransferase inhibitors: an updated patent review (2012-2015).Expert Opin Ther Pat. 2016 Sep;26(9):1017-30.
3 Constrained (l-)-S-adenosyl-l-homocysteine (SAH) analogues as DNA methyltransferase inhibitors. Bioorg Med Chem Lett. 2009 May 15;19(10):2742-6.
4 The DNA methyltransferase inhibitors azacitidine, decitabine and zebularine exert differential effects on cancer gene expression in acute myeloid l... Leukemia. 2009 Jun;23(6):1019-28.
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)