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 17:39:33 UTC |
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Update Date | 2022-03-07 03:18:14 UTC |
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HMDB ID | HMDB0240233 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Mizolastine |
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Description | Mizolastine, also known as mizollen or mistalin, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). In humans, mizolastine is involved in the mizolastine h1-antihistamine action pathway. Mizolastine 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 Mizolastine. |
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Structure | CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1 InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) |
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Synonyms | Value | Source |
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Mizollen | Kegg | Mistalin | MeSH | Mistamine | MeSH | Mizolen | MeSH | Zolim | MeSH | Zolistan | MeSH | MKC 431 | HMDB | SL 850324 | HMDB | Mizolastine | HMDB, MeSH | Galderma brand OF mizolastine | MeSH, HMDB | Sanofi synthelabo brand OF mizolastine | MeSH, HMDB | Allphar brand OF mizolastine | MeSH, HMDB | Novag brand OF mizolastine | MeSH, HMDB | Schwarz brand OF mizolastine | MeSH, HMDB |
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Chemical Formula | C24H25FN6O |
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Average Molecular Weight | 432.503 |
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Monoisotopic Molecular Weight | 432.207387612 |
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IUPAC Name | 2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]pyrimidin-4-ol |
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Traditional Name | zolim |
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CAS Registry Number | 108612-45-9 |
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SMILES | CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1 |
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InChI Identifier | InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) |
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InChI Key | PVLJETXTTWAYEW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzimidazoles |
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Sub Class | Not Available |
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Direct Parent | Benzimidazoles |
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Alternative Parents | |
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Substituents | - Benzimidazole
- Dialkylarylamine
- Aminopyrimidine
- Fluorobenzene
- Hydroxypyrimidine
- Halobenzene
- Aminoimidazole
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- N-substituted imidazole
- Piperidine
- Pyrimidine
- Benzenoid
- Imidazole
- Azole
- Heteroaromatic compound
- Azacycle
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 | Not Available |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Mizolastine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Mizolastine LC-ESI-qTof , Positive-QTOF | splash10-0a4i-0011900000-375df4a855e43dfec509 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Mizolastine LC-ESI-qTof , Positive-QTOF | splash10-001i-0721900000-53e1c9b1a9ae2a2a816d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Mizolastine , positive-QTOF | splash10-0a4i-0011900000-375df4a855e43dfec509 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Mizolastine , positive-QTOF | splash10-056s-1924000000-3222d3ee56cb73f00360 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Mizolastine , positive-QTOF | splash10-001i-0721900000-53e1c9b1a9ae2a2a816d | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 10V, Positive-QTOF | splash10-001i-0001900000-0e5d2656f8bcd8e6fa1d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 20V, Positive-QTOF | splash10-001i-0202900000-d6b156878fd68891b0b1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 40V, Positive-QTOF | splash10-004i-6910000000-f017d9c52b7afbdc1c46 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 10V, Negative-QTOF | splash10-001i-0000900000-fc483485f696bcdee646 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 20V, Negative-QTOF | splash10-000x-7305900000-bbc66768aebdabf20515 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 40V, Negative-QTOF | splash10-006x-9300000000-61079a3121742b38570e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 10V, Negative-QTOF | splash10-001i-0000900000-81d17ba50274d8e0b8f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 20V, Negative-QTOF | splash10-001i-1002900000-c509b3df8a551503dcfa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 40V, Negative-QTOF | splash10-01t9-2329600000-fc9cc2eac19fd4b77f44 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 10V, Positive-QTOF | splash10-001i-0000900000-4ed9034a988b18f0c28d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 20V, Positive-QTOF | splash10-001i-0000900000-aef04151f343101f583a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mizolastine 40V, Positive-QTOF | splash10-0a4i-0329100000-c701769d627b3e3134e9 | 2021-09-22 | Wishart Lab | View Spectrum |
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