Record Information |
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Version | 2.0 |
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Creation Date | 2014-08-29 06:51:43 UTC |
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Update Date | 2014-12-24 20:26:51 UTC |
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Accession Number | T3D4507 |
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Identification |
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Common Name | Fenoxaprop-ethyl |
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Class | Small Molecule |
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Description | ACCLAIM (organic nitrate combined with L-arginine), is an oral proprietary nitrate therapeutic shown to induce coronary vasodilation while overcoming the significant problem of drug tolerance. ACCLAIM treat chronic angina, the chest pain that occurs from inadequate blood flow to the coronary arteries around the heart. |
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Compound Type | - Drug
- Ester
- Ether
- Organic Compound
- Organochloride
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | ethyl 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]propanoate | Fenoxaprop ethyl, ethyl (RS)-2-[4-(6-chloro-1,3-benzoxazol-2-yloxy)phenoxy]propionate |
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Chemical Formula | C18H16ClNO5 |
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Average Molecular Mass | 361.776 g/mol |
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Monoisotopic Mass | 361.072 g/mol |
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CAS Registry Number | 66441-23-4 |
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IUPAC Name | ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate |
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Traditional Name | depon |
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SMILES | CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1 |
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InChI Identifier | InChI=1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 |
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InChI Key | InChIKey=PQKBPHSEKWERTG-UHFFFAOYNA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | 2-phenoxypropionic acid esters |
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Direct Parent | 2-phenoxypropionic acid esters |
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Alternative Parents | |
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Substituents | - 2-phenoxypropionic acid ester
- Diaryl ether
- Phenoxyacetate
- Benzoxazole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Aryl chloride
- Aryl halide
- Azole
- Heteroaromatic compound
- Oxazole
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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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 | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ti-5491000000-8b1ca803326cb8998e94 | 2021-09-24 | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3119000000-d6ce9a0b3f967c0a8c2b | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-5369000000-346e3f0b0ae92dabc567 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-2930000000-3aedd3abace859773a6a | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0019000000-1dc2cbcbc8527501d5c8 | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-8796000000-5747dd33e392f7621fc9 | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2960000000-d94420e90b6d03823dfe | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1329000000-88fa153d5706d1956edb | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0901-5934000000-3733ffed450e4f84d8bb | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-3910000000-161ec3f9eb603e4018a5 | 2016-06-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03xr-0029000000-217ecd68eef284b9ff62 | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0494000000-04ca06d1de61d7fd70ba | 2021-10-12 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1791000000-8e257153c18c7f36f170 | 2021-10-12 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | Not Available | 2014-09-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental) | Not Available | 2014-09-23 | View Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | ACCLAIM is a proprietary combination of nitrate and L-arginine that provides the beneficial cardiovascular effects of nitrates. Combining L-arginine with organic nitrates prevents the endothelial cell's depletion of L-arginine and the associated problem of nitrate tolerance. By eliminating nitrate tolerance, ACCLAIM allows patients to receive the continuous, 24-hour benefit of a potent nitrate product, thus sustaining the desired vasodilation effect. |
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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) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Chronic angina and Coronary Artery Disease |
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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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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB05252 |
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HMDB ID | Not Available |
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PubChem Compound ID | 47938 |
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ChEMBL ID | CHEMBL37932 |
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ChemSpider ID | 43609 |
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KEGG ID | C11024 |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | Not Available |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Fenoxaprop-ethyl |
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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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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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