FG-9041
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Identification
- Generic Name
- FG-9041
- DrugBank Accession Number
- DB03759
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 3 more
- 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
- External Links
- PubChem Compound
- 3899541
- PubChem Substance
- 46505600
- ChemSpider
- 3123097
- BindingDB
- 50002698
- ChEBI
- 93492
- ChEMBL
- CHEMBL155265
- ZINC
- ZINC000018118278
- PDBe Ligand
- DNQ
Clinical Trials
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
Property Value Source Water Solubility 0.0912 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.51 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.53 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 144.48 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.58 m3·mol-1 Chemaxon Polarizability 20.02 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.7063 CYP450 2D6 inhibitor Non-inhibitor 0.9249 CYP450 2C19 inhibitor Non-inhibitor 0.7385 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zir-3690000000-40b8e9ba78dcb1d56b63 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.4561956 predictedDarkChem Lite v0.1.0 [M-H]- 144.82335 predictedDeepCCS 1.0 (2019) [M+H]+ 162.2957956 predictedDarkChem Lite v0.1.0 [M+H]+ 147.18135 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.4341956 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.5291 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate receptor 2
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52