Details of the Drug

General Information of Drug (ID: DM3NQDW)

Drug Name

NSC-125034

Synonyms

NSC125034; NSC-125034; CHEMBL239439; 8-Quinolinol, 2,2'-dithiobis-; AC1L5KEF; NCIStruc1_001467; NCIStruc2_001671; SCHEMBL2534563; CTK8A0185; 2,2'-disulfanediyldiquinolin-8-ol; NCI125034; BDBM50198307; ZINC37868596; NCGC00014270; CCG-37229; NCGC00097379-01; NCGC00014270-02; NCI60_000583; 2-(8-hydroxyquinolin-2-yl)disulfanylquinolin-8-ol; 2-[(8-hydroxy-2-quinolyl)disulfanyl]quinolin-8-ol; 2-[(8-hydroxyquinolin-2-yl)disulfanyl]quinolin-8-ol

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)

352.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H12N2O2S2
IUPAC Name: 2-[(8-hydroxyquinolin-2-yl)disulfanyl]quinolin-8-ol
Canonical SMILES: C1=CC2=C(C(=C1)O)N=C(C=C2)SSC3=NC4=C(C=CC=C4O)C=C3
InChI: InChI=1S/C18H12N2O2S2/c21-13-5-1-3-11-7-9-15(19-17(11)13)23-24-16-10-8-12-4-2-6-14(22)18(12)20-16/h1-10,21-22H
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 276707
TTD ID: D0S7AY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries. Bioorg Med Chem. 2007 Nov 15;15(22):6900-8.