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Identification
NameFG-9041
Accession NumberDB03759  (EXPT01239)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
2,3-quinoxalinedione, 1,4-dihydro-6,7-dinitro-
6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
6,7-dinitroquinoxaline-2,3-dione
DNQX
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
Categories
UNII62T278S1MX
CAS number2379-57-9
WeightAverage: 252.142
Monoisotopic: 252.013083865
Chemical FormulaC8H4N4O6
InChI KeyRWVIMCIPOAXUDG-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)
IUPAC Name
6,7-dinitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
SMILES
[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=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
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Nitroaromatic compound
  • Pyrazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Azacycle
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organic salt
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
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 inhibitorNon-inhibitor0.7063
CYP450 2D6 inhibitorNon-inhibitor0.9249
CYP450 2C19 inhibitorNon-inhibitor0.7385
CYP450 3A4 inhibitorNon-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
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 Solubility0.0912 mg/mLALOGPS
logP0.43ALOGPS
logP0.51ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area144.48 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.58 m3·mol-1ChemAxon
Polarizability20.02 Å3ChemAxon
Number of Rings2ChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Ionotropic glutamate receptor activity
Specific Function:
Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L-glutamate induces a conformation change, leading to the opening of the cation channel, and t...
Gene Name:
GRIA2
Uniprot ID:
P42262
Molecular Weight:
98820.32 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. [PubMed:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on May 09, 2016 10:54