Quinaldic Acid
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Identification
- Generic Name
- Quinaldic Acid
- DrugBank Accession Number
- DB02428
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 173.1681
Monoisotopic: 173.047678473 - Chemical Formula
- C10H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-2 - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinoline carboxylic acids
- Direct Parent
- Quinoline carboxylic acids
- Alternative Parents
- Pyridinecarboxylic acids / Benzenoids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinolinemonocarboxylic acid (CHEBI:18386)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P90NWT719R
- CAS number
- 93-10-7
- InChI Key
- LOAUVZALPPNFOQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
- IUPAC Name
- quinoline-2-carboxylic acid
- SMILES
- OC(=O)C1=NC2=C(C=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000842
- KEGG Compound
- C06325
- PubChem Compound
- 7124
- PubChem Substance
- 46506716
- ChemSpider
- 6857
- ChEBI
- 18386
- ChEMBL
- CHEMBL1160559
- ZINC
- ZINC000000084153
- PDBe Ligand
- QNC
- PDB Entries
- 1mtb / 2fgu / 2fgv / 4jku / 7x6j
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 156 °C PhysProp water solubility 1.4E+004 mg/L (at 25 °C) BEILSTEIN - Predicted Properties
Property Value Source Water Solubility 0.76 mg/mL ALOGPS logP 1.44 ALOGPS logP 0.79 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.1 Chemaxon pKa (Strongest Basic) 5.22 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.19 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 46.86 m3·mol-1 Chemaxon Polarizability 17.27 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9949 Blood Brain Barrier + 0.9662 Caco-2 permeable + 0.7708 P-glycoprotein substrate Non-substrate 0.7673 P-glycoprotein inhibitor I Non-inhibitor 0.9814 P-glycoprotein inhibitor II Non-inhibitor 0.9713 Renal organic cation transporter Non-inhibitor 0.8811 CYP450 2C9 substrate Non-substrate 0.7765 CYP450 2D6 substrate Non-substrate 0.8719 CYP450 3A4 substrate Non-substrate 0.7582 CYP450 1A2 substrate Non-inhibitor 0.6907 CYP450 2C9 inhibitor Non-inhibitor 0.9599 CYP450 2D6 inhibitor Non-inhibitor 0.9376 CYP450 2C19 inhibitor Non-inhibitor 0.6721 CYP450 3A4 inhibitor Non-inhibitor 0.9453 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9696 Ames test Non AMES toxic 0.954 Carcinogenicity Non-carcinogens 0.926 Biodegradation Not ready biodegradable 0.5164 Rat acute toxicity 1.9456 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9797 hERG inhibition (predictor II) Non-inhibitor 0.9589
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.7667948 predictedDarkChem Lite v0.1.0 [M-H]- 139.8322948 predictedDarkChem Lite v0.1.0 [M-H]- 133.85222 predictedDeepCCS 1.0 (2019) [M+H]+ 140.1102948 predictedDarkChem Lite v0.1.0 [M+H]+ 140.0983948 predictedDarkChem Lite v0.1.0 [M+H]+ 136.24779 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.7452948 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.8505948 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.46326 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- HIV-2
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04584
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 164644.035 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16