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Identification
NameDcka, 5,7-Dichlorokynurenic Acid
Accession NumberDB01931  (EXPT01212)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIIT61ORK73PY
CAS numberNot Available
WeightAverage: 258.058
Monoisotopic: 256.964648445
Chemical FormulaC10H5Cl2NO3
InChI KeyBGKFPRIGXAVYNX-UHFFFAOYSA-N
InChI
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
IUPAC Name
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid
SMILES
OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glutamate receptor ionotropic, NMDA 1ProteinunknownNot AvailableHumanQ05586 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9936
Blood Brain Barrier+0.7292
Caco-2 permeable+0.5994
P-glycoprotein substrateNon-substrate0.6884
P-glycoprotein inhibitor INon-inhibitor0.986
P-glycoprotein inhibitor IINon-inhibitor0.963
Renal organic cation transporterNon-inhibitor0.875
CYP450 2C9 substrateNon-substrate0.7818
CYP450 2D6 substrateNon-substrate0.793
CYP450 3A4 substrateNon-substrate0.633
CYP450 1A2 substrateNon-inhibitor0.7037
CYP450 2C9 inhibitorNon-inhibitor0.9571
CYP450 2D6 inhibitorNon-inhibitor0.9569
CYP450 2C19 inhibitorNon-inhibitor0.9465
CYP450 3A4 inhibitorNon-inhibitor0.964
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9225
Ames testNon AMES toxic0.9601
CarcinogenicityNon-carcinogens0.9402
BiodegradationNot ready biodegradable0.9711
Rat acute toxicity1.8389 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9525
hERG inhibition (predictor II)Non-inhibitor0.906
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.156 mg/mLALOGPS
logP3.63ALOGPS
logP3.08ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.45 m3·mol-1ChemAxon
Polarizability22.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline carboxylic acids
Alternative Parents
Substituents
  • Quinoline-2-carboxylic acid
  • Chloroquinoline
  • Hydroxyquinoline
  • Pyridine carboxylic acid or derivatives
  • Pyridine carboxylic acid
  • 1,3-dichlorobenzene
  • Hydroxypyridine
  • Chlorobenzene
  • Benzenoid
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Voltage-gated cation channel activity
Specific Function:
NMDA receptor subtype of glutamate-gated ion channels with high calcium permeability and voltage-dependent sensitivity to magnesium. Mediated by glycine. This protein plays a key role in synaptic plasticity, synaptogenesis, excitotoxicity, memory acquisition and learning. It mediates neuronal functions in glutamate neurotransmission. Is involved in the cell surface targeting of NMDA receptors (...
Gene Name:
GRIN1
Uniprot ID:
Q05586
Molecular Weight:
105371.945 Da
References
  1. 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. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23