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Quinolinic Acid - Compound Summary (CID 1066)

A metabolite of tryptophan with a possible role in neurodegenerative disorders. Elevated CSF levels of quinolinic acid are correlated with the severity of neuropsychological deficits in patients who have AIDS.


Drug and Chemical Information: (Total:1)         

  Chemical Classification
Heterocyclic Compounds
      Heterocyclic Compounds, 1-Ring
            Pyridines
                  Quinolinic Acids
                        Quinolinic Acid


Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


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BioActivity Results:
Tested in BioAssays: All: 107   Active: 1   Inactive: 100
BioActivity Summary: This Compound   with Similar Compounds

AID: 595 Source: NCGC
qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

AID: 1490 Source: NCGC
qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)

AID: 1487 Source: NCGC
qHTS Assay for Modulators of Lamin A Splicing

AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

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Depositor-Supplied Synonyms: (Total: 67)
Display: Next 10 | All | Sort:
quinolinic acid
quinolinate
2,3-pyridinedicarboxylic acid
Pyridine-2,3-dicarboxylic acid
pyridine-2,3-carboxylate
Spectrum_001525
Tocris-0225
Pyridine-2,3-dicarboxylate
pyridine carboxylate, 6c
Spectrum2_000929


Properties Computed from Structure:
Molecular Weight167.1189 [g/mol]
Molecular FormulaC7H5NO4
XLogP3-AA0.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass167.021858
MonoIsotopic Mass167.021858
Topological Polar Surface Area87.5
Heavy Atom Count12
Formal Charge0
Complexity204
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: pyridine-2,3-dicarboxylic acid
Canonical SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N


Compound Information:
CID 1066   
Create Date: 2004-09-16


Similar Compounds: 184 Links
Similar Conformers: 870 Links    View Conformers


Substance Information:
Substances:
    All: 111 Links
    Same structure: 67 Links
    Mixture: 44 Links

Category: [for same structure substances]
Biological Properties: 30 Links
   BindingDB ( 1 )
SID 56464552 - External ID: 26115
   ChEBI ( 1 )
SID 8144952 - External ID: CHEBI:16675
   ChemBank ( 21 )   
   DiscoveryGate ( 1 )
SID 8150956 - External ID: 1066
   DTP/NCI ( 3 )
SID 77655 - External ID: 13127
SID 81812 - External ID: 18836
SID 473662 - External ID: 403247
   LeadScope ( 1 )
SID 50032137 - External ID: LS-131173
   NIAID ( 1 )
SID 609845 - External ID: 020405
   NINDS Approved Drug Screening Program ( 1 )
SID 8149825 - External ID: 01502102

Chemical Reactions: 2 Links
   ChemSynthesis ( 1 )
SID 56278872 - External ID: 8896
   True PharmaChem ( 1 )
SID 56464060 - External ID: TPC-PY101

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15120397 - External ID: 00036427

Metabolic Pathways: 3 Links
   BIND ( 1 )
SID 841417 - External ID: 672
   BioCyc ( 1 )
SID 3132 - External ID: QUINOLINATE
   KEGG ( 1 )
SID 6487 - External ID: C03722

NIH Molecular Libraries: 10 Links
   Emory University Molecular Libraries Screening Center ( 2 )
SID 17405547 - External ID: EU-0100989
SID 26612300 - External ID: SPECTRUM1502102
   NCGC ( 7 )   
   University of Pittsburgh Molecular Library Screening Center ( 1 )
SID 53778095 - External ID: 395

Physical Properties: 6 Links
   ChemSynthesis ( 1 )
SID 56278872 - External ID: 8896
   MP Biomedicals ( 1 )
SID 56370893 - External ID: 217635
   NIST ( 2 )
SID 10399448 - External ID: 3914575385
SID 10399441 - External ID: 392358136
   NIST Chemistry WebBook ( 1 )
SID 10523970 - External ID: 2485448737
   NMRShiftDB ( 1 )
SID 839987 - External ID: 20032289

Protein 3D Structures: 5 Links
   MMDB ( 4 )
SID 831163 - External ID: 12280.13
SID 10317689 - External ID: 37549.7
SID 830208 - External ID: 4974.3
SID 49658501 - External ID: 63310.2
   SMID ( 1 )
SID 7889495 - External ID: NTM

Substance Vendors: 9 Links
   Ambinter ( 1 )
SID 48501579 - External ID: ST5213959
   ChemSpider ( 2 )
SID 24439419 - External ID: 1037
SID 29474675 - External ID: 16337654
   ChemSynthesis ( 1 )
SID 56278872 - External ID: 8896
   MP Biomedicals ( 1 )
SID 56370893 - External ID: 217635
   Sigma-Aldrich ( 2 )
SID 24853597 - External ID: 22690_FLUKA
SID 24278005 - External ID: P63204_ALDRICH
   Specs ( 1 )
SID 16957270 - External ID: AC-907/25014157
   True PharmaChem ( 1 )
SID 56464060 - External ID: TPC-PY101

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4919473 - External ID: 3968349

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 149970 - External ID: 000089009
     

2D

3D
Compound ID1066
Molecular Weight167.1189 [g/mol]
Molecular FormulaC7H5NO4
XLogP3-AA0.2
H-Bond Donor2
H-Bond Acceptor5


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