Details of the Drug

General Information of Drug (ID: DMLEN4X)

Drug Name

NSC-56071

Synonyms

NSC-56071; 32230-52-7; NSC56071; AC1L6EJV; AC1Q7ES0; NCIOpen2_007380; CHEMBL596910; CTK4G8394; DTXSID80288485; ZINC1686711; 2,2'-[piperazine-1,4-diylbis(carbonothioylsulfanediyl)]diacetic acid; AKOS030574801; Acetic acid,2,2'-[1,4-piperazinediylbis(carbonothioylthio)]bis- (9CI); 2-[4-(carboxymethylsulfanylcarbothioyl)piperazine-1-carbothioyl]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)

354.5

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C10H14N2O4S4
IUPAC Name: 2-[4-(carboxymethylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanylacetic acid
Canonical SMILES: C1CN(CCN1C(=S)SCC(=O)O)C(=S)SCC(=O)O
InChI: InChI=1S/C10H14N2O4S4/c13-7(14)5-19-9(17)11-1-2-12(4-3-11)10(18)20-6-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKey: DWMIVTUQXUDODL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 244824
CAS Number: 32230-52-7
TTD ID: D0H1YK

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.