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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyFG-9041
Identification
- Name
- FG-9041
- Accession Number
- DB03759 (EXPT01239)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for FG-9041 (DB03759)
- 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
- Categories
- UNII
- 62T278S1MX
- CAS number
- 2379-57-9
- Weight
- Average: 252.142
Monoisotopic: 252.013083865 - Chemical Formula
- C8H4N4O6
- 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
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 Not Available Human - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
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 Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- 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
- Quinoxaline / Nitroaromatic compound / Pyrazine / Benzenoid / Heteroaromatic compound / Lactam / C-nitro compound / Organic nitro compound / Organic oxoazanium / Azacycle show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not 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 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. [PubMed:17139284]
- 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]
- 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]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:43