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]
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
ChEBI ID
CHEMBL222808
TTD ID
D04JWS
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.