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Identification
NameDnqx
Accession NumberDB03759  (EXPT01239)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number2379-57-9
WeightAverage: 250.1247
Monoisotopic: 249.997433816
Chemical FormulaC8H2N4O6
InChI KeyYEUPBRRGMWBCEB-UHFFFAOYSA-N
InChI
InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H
IUPAC Name
6,7-dinitro-2,3-dihydroquinoxaline-2,3-dione
SMILES
[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassNaphthyridines
SubclassQuinoxalines
Direct parentQuinoxalines
Alternative parentsNitrobenzenes; Nitro Compounds; Nitronic Acids; Polyamines; Organic Oxoazanium Compounds; Carboxylic Acid Amides
Substituentsbenzene; nitronic acid; nitro compound; carboxamide group; carboxylic acid derivative; organic oxoazanium; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.7158
Blood Brain Barrier + 0.8181
Caco-2 permeable - 0.5096
P-glycoprotein substrate Non-substrate 0.6468
P-glycoprotein inhibitor I Non-inhibitor 0.718
P-glycoprotein inhibitor II Non-inhibitor 0.8595
Renal organic cation transporter Non-inhibitor 0.9047
CYP450 2C9 substrate Non-substrate 0.773
CYP450 2D6 substrate Non-substrate 0.8504
CYP450 3A4 substrate Substrate 0.5875
CYP450 1A2 substrate Inhibitor 0.8438
CYP450 2C9 substrate Non-inhibitor 0.7063
CYP450 2D6 substrate Non-inhibitor 0.9249
CYP450 2C19 substrate Non-inhibitor 0.7385
CYP450 3A4 substrate Non-inhibitor 0.7233
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7655
Ames test AMES toxic 0.9026
Carcinogenicity Non-carcinogens 0.7989
Biodegradation Not ready biodegradable 0.9969
Rat acute toxicity 2.4173 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9825
hERG inhibition (predictor II) Non-inhibitor 0.9228
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00959ALOGPS
logP0.69ALOGPS
logP-0.72ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area150.5 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.61 m3·mol-1ChemAxon
Polarizability19.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3140
PubChem Substance46505600
ChemSpider3028
BindingDB50002698
HETDNQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glutamate receptor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutamate receptor 2 P42262 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22