| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:29:09 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018727 |
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| Identification |
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| Common Name | Fanapanel |
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| Class | Small Molecule |
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| Description | Fanapanel has been investigated for the treatment of Visual Acuity. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (1,2,3,4-tetrahydro-7-Morpholinyl-2,3-dioxo-6-(trifluoromethyl)quinoxalin-1-yl)methylphosphonate | MeSH | | {[7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]methyl}phosphonate | Generator |
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| Chemical Formula | C14H15F3N3O6P |
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| Average Molecular Mass | 409.254 g/mol |
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| Monoisotopic Mass | 409.065 g/mol |
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| CAS Registry Number | 161605-73-8 |
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| IUPAC Name | {[7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]methyl}phosphonic acid |
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| Traditional Name | [7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid |
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| SMILES | OP(O)(=O)CN1C(=O)C(=O)NC2=C1C=C(N1CCOCC1)C(=C2)C(F)(F)F |
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| InChI Identifier | InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) |
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| InChI Key | WZMQMKNCWDCCMT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazanaphthalenes |
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| Sub Class | Benzodiazines |
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| Direct Parent | Quinoxalines |
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| Alternative Parents | |
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| Substituents | - Quinoxaline
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Morpholine
- Oxazinane
- Pyrazine
- Benzenoid
- Heteroaromatic compound
- Organophosphonic acid
- Organophosphonic acid derivative
- Tertiary amine
- Lactam
- Azacycle
- Oxacycle
- Dialkyl ether
- Ether
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organophosphorus compound
- Alkyl halide
- Organohalogen compound
- Alkyl fluoride
- Amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0001900000-65388dfe738b1d3aa395 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01u0-3019300000-62fd25ac37785b14729c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1193000000-d16f2aea09fc720f8ce2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4l-8003900000-5d79b6762dfbf14aa630 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9008200000-bbc311a749ad058f9a64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9000000000-3280c9ec7a34d41f7579 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB12393 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Fanapanel |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 208953 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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