FG-9041

Identification

Generic Name
FG-9041
DrugBank Accession Number
DB03759
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 252.142
Monoisotopic: 252.013083865
Chemical Formula
C8H4N4O6
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

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not AvailableHumans
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

Adverse Effects
Adverseeffects
Improve decision support & research outcomes
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinoxalines
Alternative Parents
Nitroaromatic compounds / Pyrazines / Benzenoids / Heteroaromatic compounds / Lactams / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
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Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / C-nitro compound / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Nitroaromatic compound / Organic 1,3-dipolar compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
62T278S1MX
CAS number
2379-57-9
InChI Key
RWVIMCIPOAXUDG-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

References

General References
Not Available
PubChem Compound
3899541
PubChem Substance
46505600
ChemSpider
3123097
BindingDB
50002698
ChEBI
93492
ChEMBL
CHEMBL155265
ZINC
ZINC000018118278
PDBe Ligand
DNQ

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0912 mg/mLALOGPS
logP0.43ALOGPS
logP0.51ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
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 ne...
Gene Name
GRIA2
Uniprot ID
P42262
Uniprot Name
Glutamate receptor 2
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. [Article]
  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. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52