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 17:43:26 UTC |
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Update Date | 2022-03-07 03:18:14 UTC |
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HMDB ID | HMDB0240244 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Temelastine |
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Description | Temelastine, also known as SK and F 93944, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. In humans, temelastine is involved in the temelastine h1-antihistamine action pathway. Temelastine 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 Temelastine. |
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Structure | CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1 InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28) |
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Synonyms | Value | Source |
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SK&F 93944 | HMDB | SK And F 93944 | HMDB | SK And F-93944 | HMDB | SKF 93944 | HMDB | Temelastine | HMDB |
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Chemical Formula | C21H24BrN5O |
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Average Molecular Weight | 442.361 |
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Monoisotopic Molecular Weight | 441.116423 |
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IUPAC Name | 2-{[4-(5-bromo-3-methylpyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]-3,4-dihydropyrimidin-4-one |
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Traditional Name | temelastine |
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CAS Registry Number | 86181-42-2 |
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SMILES | CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1 |
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InChI Identifier | InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28) |
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InChI Key | OGEAASSLWZDQBM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Pyrimidones |
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Alternative Parents | |
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Substituents | - Aminopyrimidine
- Pyrimidone
- Secondary aliphatic/aromatic amine
- Methylpyridine
- Aryl bromide
- Aryl halide
- Hydropyrimidine
- Pyridine
- Heteroaromatic compound
- Lactam
- Secondary amine
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Temelastine,1TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1 | 3463.6 | Semi standard non polar | 33892256 | Temelastine,1TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1 | 3197.2 | Standard non polar | 33892256 | Temelastine,1TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1 | 4644.9 | Standard polar | 33892256 | Temelastine,1TMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1 | 3620.3 | Semi standard non polar | 33892256 | Temelastine,1TMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1 | 3212.7 | Standard non polar | 33892256 | Temelastine,1TMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1 | 4739.7 | Standard polar | 33892256 | Temelastine,2TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1 | 3544.9 | Semi standard non polar | 33892256 | Temelastine,2TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1 | 3178.2 | Standard non polar | 33892256 | Temelastine,2TMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1 | 4330.7 | Standard polar | 33892256 | Temelastine,1TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1 | 3663.9 | Semi standard non polar | 33892256 | Temelastine,1TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1 | 3393.4 | Standard non polar | 33892256 | Temelastine,1TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1 | 4651.5 | Standard polar | 33892256 | Temelastine,1TBDMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 3779.5 | Semi standard non polar | 33892256 | Temelastine,1TBDMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 3408.5 | Standard non polar | 33892256 | Temelastine,1TBDMS,isomer #2 | CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 4702.4 | Standard polar | 33892256 | Temelastine,2TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 3930.8 | Semi standard non polar | 33892256 | Temelastine,2TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 3544.6 | Standard non polar | 33892256 | Temelastine,2TBDMS,isomer #1 | CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1 | 4380.9 | Standard polar | 33892256 |
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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 - Temelastine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Temelastine 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 - Temelastine 10V, Positive-QTOF | splash10-0006-0220900000-27c0d49a67eb91895cdc | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 20V, Positive-QTOF | splash10-016u-1690400000-9dee478c37683ce817b4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 40V, Positive-QTOF | splash10-0gb9-3920000000-0f648f74ca0e74e53c94 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 10V, Negative-QTOF | splash10-0006-0033900000-029790136c989f2000b7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 20V, Negative-QTOF | splash10-014l-2291200000-31713515fbafc306f1c4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 40V, Negative-QTOF | splash10-0006-8930000000-a685d36f6382eb65e67b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 10V, Negative-QTOF | splash10-0006-0000900000-1adba52cbe6f97528ba7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 20V, Negative-QTOF | splash10-0006-1012900000-63ab7fcd9bc26bf748ed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 40V, Negative-QTOF | splash10-002f-6900000000-e14a5969a1a2fb952149 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 10V, Positive-QTOF | splash10-0006-0000900000-a5aee3bc8efcd715a026 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 20V, Positive-QTOF | splash10-0006-0435900000-3e1c36879dca59164caa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Temelastine 40V, Positive-QTOF | splash10-0fba-5971100000-cdfdb3d3b7715358a1c9 | 2021-09-24 | Wishart Lab | View Spectrum |
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