Dcka, 5,7-Dichlorokynurenic Acid

Identification

Name
Dcka, 5,7-Dichlorokynurenic Acid
Accession Number
DB01931  (EXPT01212)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
T61ORK73PY
CAS number
Not Available
Weight
Average: 258.058
Monoisotopic: 256.964648445
Chemical Formula
C10H5Cl2NO3
InChI Key
BGKFPRIGXAVYNX-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutamate receptor ionotropic, NMDA 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1779
PubChem Substance
46504992
ChemSpider
1714
BindingDB
50001266
ChEBI
107660
ChEMBL
CHEMBL50267
IUPHAR
2361
Guide to Pharmacology
GtP Drug Page
HET
DK1
PDB Entries
1pbq

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Chloroquinolines / Hydroquinolones / Hydroquinolines / Pyridinecarboxylic acids / Aryl chlorides / Benzenoids / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds
show 8 more
Substituents
Quinoline-2-carboxylic acid / Haloquinoline / Dihydroquinolone / Chloroquinoline / Dihydroquinoline / Pyridine carboxylic acid / Pyridine carboxylic acid or derivatives / Aryl chloride / Aryl halide / Pyridine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 p...
Gene Name
GRIN1
Uniprot ID
Q05586
Uniprot Name
Glutamate receptor ionotropic, NMDA 1
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50