Details of the Drug

General Information of Drug (ID: DMNUSKT)

Drug Name

NSC-292213

Synonyms

NSC-292213; NSC292213; CHEMBL222808; AC1L8B2I; NCIStruc2_001766; NCIStruc1_001644; ZINC1565922; NCI292213; BDBM50158387; NCGC00014649; CCG-37867; NCGC00014649-02; NCGC00097752-01; NCI60_002407; 4-[(3-carboxy-4-hydroxy-1-naphthyl)(oxo)acetyl]-1-hydroxy-2-naphthoic acid; 4-[2-(3-carboxy-4-hydroxy-naphthalen-1-yl)-2-oxo-acetyl]-1-hydroxy-naphthalene-2-carboxylic acid; 4-[2-(3-carboxy-4-hydroxynaphthalen-1-yl)-2-oxoacetyl]-1-hydroxynaphthalene-2-carboxylic 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)

430.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H14O8
IUPAC Name: 4-[2-(3-carboxy-4-hydroxynaphthalen-1-yl)-2-oxoacetyl]-1-hydroxynaphthalene-2-carboxylic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)C(=O)C(=O)C3=CC(=C(C4=CC=CC=C43)O)C(=O)O
InChI: InChI=1S/C24H14O8/c25-19-13-7-3-1-5-11(13)15(9-17(19)23(29)30)21(27)22(28)16-10-18(24(31)32)20(26)14-8-4-2-6-12(14)16/h1-10,25-26H,(H,29,30)(H,31,32)
InChIKey: BRCWHTNRFUVIQT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 324974
TTD ID: D04JWS

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]
Phosphoribosylaminoimidazolecarboxamide formyltransferase (ATIC)	TT9NVXQ	PUR9_HUMAN	Inhibitor	[2]

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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.
2	Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identif... J Med Chem. 2004 Dec 30;47(27):6681-90.