Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2022-03-07 02:52:05 UTC |
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HMDB ID | HMDB0015692 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isothipendyl |
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Description | Isothipendyl, also known as actapront or andanton, belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Isothipendyl is a drug which is used for the topical treatment of itching associated with allergic reactions. In humans, isothipendyl is involved in the isothipendyl h1-antihistamine action pathway. Isothipendyl 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 very few articles have been published on Isothipendyl. |
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Structure | CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3 |
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Synonyms | Value | Source |
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Actapront | Kegg | Isothipendylum | HMDB | 10-(2-Dimethylamino-2-methylethyl)-10H-pyrido(3,2- b)(1,4)benzothiazine | HMDB | Andanton | HMDB | Estamyl | HMDB | Sedermyl | HMDB | Isothipendyl hydrochloride | HMDB | Andantol | HMDB |
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Chemical Formula | C16H19N3S |
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Average Molecular Weight | 285.407 |
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Monoisotopic Molecular Weight | 285.129968313 |
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IUPAC Name | dimethyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine |
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Traditional Name | isothipendyl |
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CAS Registry Number | 482-15-5 |
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SMILES | CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C |
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InChI Identifier | InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3 |
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InChI Key | OQJBSDFFQWMKBQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Alkyldiarylamines |
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Alternative Parents | |
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Substituents | - Alkyldiarylamine
- Diarylthioether
- Benzothiazine
- Aryl thioether
- Para-thiazine
- Pyridine
- Benzenoid
- Imidolactam
- Heteroaromatic compound
- Tertiary aliphatic amine
- Azacycle
- Thioether
- Organoheterocyclic 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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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 | Solid |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Isothipendyl EI-B (Non-derivatized) | splash10-00di-9000000000-fcb41271c0640c5ac2b5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isothipendyl CI-B (Non-derivatized) | splash10-000i-7090000000-32a33b7c7fcd9798b725 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isothipendyl EI-B (Non-derivatized) | splash10-00di-9000000000-fcb41271c0640c5ac2b5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isothipendyl CI-B (Non-derivatized) | splash10-000i-7090000000-32a33b7c7fcd9798b725 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isothipendyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9160000000-a37bf72e71b3109aec43 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isothipendyl GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isothipendyl 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 10V, Positive-QTOF | splash10-000i-4190000000-f58e47b46c6bbf610c9b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 20V, Positive-QTOF | splash10-000f-5090000000-d5105ccb8a44c64cd493 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 40V, Positive-QTOF | splash10-00dr-9210000000-28d900388be36b5d42c7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 10V, Negative-QTOF | splash10-001i-0090000000-44e4f4982ec52f3e264f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 20V, Negative-QTOF | splash10-00di-1900000000-bf7b272e20374ede2044 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 40V, Negative-QTOF | splash10-01ot-3900000000-044f63c6f9f36c443256 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 10V, Positive-QTOF | splash10-000i-1090000000-0dc733f23897b903cdc6 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 20V, Positive-QTOF | splash10-000i-6090000000-6b8cdeb3b3c8ce9bba38 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 40V, Positive-QTOF | splash10-01p2-7940000000-87e5d0e6962060c338e5 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 10V, Negative-QTOF | splash10-001i-0090000000-a5919dffa6c443eb1b4a | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 20V, Negative-QTOF | splash10-000t-5890000000-0dfe57d4ed78f0f6df9a | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isothipendyl 40V, Negative-QTOF | splash10-0002-0920000000-f868d2f8840da16c4176 | 2021-10-11 | Wishart Lab | View Spectrum |
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