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Identification
NameDnqx
Accession NumberDB03759  (EXPT01239)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinoxalines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Benzenoid
  • Organic nitro compound
  • N-acylimine
  • Organic nitrite
  • C-nitro compound
  • Carboxamide group
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7158
Blood Brain Barrier+0.8181
Caco-2 permeable-0.5096
P-glycoprotein substrateNon-substrate0.6468
P-glycoprotein inhibitor INon-inhibitor0.718
P-glycoprotein inhibitor IINon-inhibitor0.8595
Renal organic cation transporterNon-inhibitor0.9047
CYP450 2C9 substrateNon-substrate0.773
CYP450 2D6 substrateNon-substrate0.8504
CYP450 3A4 substrateSubstrate0.5875
CYP450 1A2 substrateInhibitor0.8438
CYP450 2C9 substrateNon-inhibitor0.7063
CYP450 2D6 substrateNon-inhibitor0.9249
CYP450 2C19 substrateNon-inhibitor0.7385
CYP450 3A4 substrateNon-inhibitor0.7233
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7655
Ames testAMES toxic0.9026
CarcinogenicityNon-carcinogens0.7989
BiodegradationNot ready biodegradable0.9969
Rat acute toxicity2.4173 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9825
hERG inhibition (predictor II)Non-inhibitor0.9228
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00959 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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