Quinaldic Acid

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
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)156 °CPhysProp
water solubility1.4E+004 mg/L (at 25 °C)BEILSTEIN
Predicted Properties
PropertyValueSource
Water Solubility0.76 mg/mLALOGPS
logP1.44ALOGPS
logP0.79Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.1Chemaxon
pKa (Strongest Basic)5.22Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.19 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity46.86 m3·mol-1Chemaxon
Polarizability17.27 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9662
Caco-2 permeable+0.7708
P-glycoprotein substrateNon-substrate0.7673
P-glycoprotein inhibitor INon-inhibitor0.9814
P-glycoprotein inhibitor IINon-inhibitor0.9713
Renal organic cation transporterNon-inhibitor0.8811
CYP450 2C9 substrateNon-substrate0.7765
CYP450 2D6 substrateNon-substrate0.8719
CYP450 3A4 substrateNon-substrate0.7582
CYP450 1A2 substrateNon-inhibitor0.6907
CYP450 2C9 inhibitorNon-inhibitor0.9599
CYP450 2D6 inhibitorNon-inhibitor0.9376
CYP450 2C19 inhibitorNon-inhibitor0.6721
CYP450 3A4 inhibitorNon-inhibitor0.9453
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9696
Ames testNon AMES toxic0.954
CarcinogenicityNon-carcinogens0.926
BiodegradationNot ready biodegradable0.5164
Rat acute toxicity1.9456 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9797
hERG inhibition (predictor II)Non-inhibitor0.9589
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0umi-0900000000-201cc84404bb06e3a79c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fc0-0940000000-3bb36ccb17eab5d4f216
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0089-1900000000-2ac6cea8f0ab44545a02
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-004i-5900000000-0a29a5dcbe75bd2bfd65
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0089-1900000000-2ac6cea8f0ab44545a02
MS/MS Spectrum - , positiveLC-MS/MSsplash10-006t-0900000000-e801df9cf80a4e3c1a8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-832577757f38cfabd013
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-26240c82114a500bdd38
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0900000000-a9304732dd5ffc6b4b0f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-1a5da8d371af9de392c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-19de7550ea6e4bd44e24
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-1900000000-5dca10a956dd8b380b48
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.7667948
predicted
DarkChem Lite v0.1.0
[M-H]-139.8322948
predicted
DarkChem Lite v0.1.0
[M-H]-133.85222
predicted
DeepCCS 1.0 (2019)
[M+H]+140.1102948
predicted
DarkChem Lite v0.1.0
[M+H]+140.0983948
predicted
DarkChem Lite v0.1.0
[M+H]+136.24779
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.7452948
predicted
DarkChem Lite v0.1.0
[M+Na]+139.8505948
predicted
DarkChem Lite v0.1.0
[M+Na]+143.46326
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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