Details of the Drug

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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

288.3

Logarithm of the Partition Coefficient (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.