Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-11-21 17:38:54 UTC |
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Update Date | 2022-03-07 03:18:14 UTC |
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HMDB ID | HMDB0240231 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Acrivastine |
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Description | Acrivastine, also known as BW 825C or semprex, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Acrivastine is a drug which is used for the relief of symptoms associated with seasonal allergic rhinitis such as sneezing, rhinorrhea, pruritus, lacrimation, and nasal congestion. In humans, acrivastine is involved in the acrivastine h1-antihistamine action pathway. Acrivastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Acrivastine. |
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Structure | [H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ |
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Synonyms | Value | Source |
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(e)-6-((e)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid | ChEBI | Acrivastina | ChEBI | Acrivastinum | ChEBI | BW 825C | ChEBI | BW a825c | ChEBI | (e)-6-((e)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylate | Generator | Glaxo wellcome brand OF acrivastine | HMDB | GlaxoSmithKline brand OF acrivastine | HMDB | BW-825C | HMDB | Semprex | HMDB | BW 0270C | HMDB | Acrivastine | HMDB |
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Chemical Formula | C22H24N2O2 |
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Average Molecular Weight | 348.4382 |
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Monoisotopic Molecular Weight | 348.183778022 |
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IUPAC Name | (2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid |
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Traditional Name | acrivastine |
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CAS Registry Number | 87848-99-5 |
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SMILES | [H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O |
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InChI Identifier | InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ |
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InChI Key | PWACSDKDOHSSQD-IUTFFREVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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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 | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- Toluene
- Pyridine
- N-alkylpyrrolidine
- Pyrrolidine
- Heteroaromatic compound
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross SectionsAdduct Type | Data Source | CCS Value (Å2) | Reference |
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[M+H]+ | CBM | 193.9 | 30932474 |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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