Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:55:35 UTC |
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Update Date | 2021-09-26 23:02:30 UTC |
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HMDB ID | HMDB0250818 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dabrafenib |
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Description | Dabrafenib belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. The biotransformation process of this drug is primarily regulated by _CYP2C8_ and _CYP3A4_ to form _hydroxy-debrafenib_. Dabrafenib is a moderately basic compound (based on its pKa). **Embryofetal Toxicity**: Can cause fetal harm. **Glucose-6-Phosphate Dehydrogenase Deficiency**: Closely monitor for hemolytic anemia . This compound has been identified in human blood as reported by (PMID: 31557052 ). Dabrafenib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dabrafenib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) |
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Synonyms | Value | Source |
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GSK2118436a | ChEMBL |
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Chemical Formula | C23H20F3N5O2S2 |
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Average Molecular Weight | 519.562 |
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Monoisotopic Molecular Weight | 519.101050904 |
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IUPAC Name | N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide |
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Traditional Name | N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 |
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InChI Identifier | InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) |
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InChI Key | BFSMGDJOXZAERB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. |
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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 | Sulfanilides |
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Direct Parent | Sulfanilides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Sulfanilide
- Benzenesulfonyl group
- 2,4,5-trisubstituted 1,3-thiazole
- Aminopyrimidine
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Pyrimidine
- Organosulfonic acid amide
- Heteroaromatic compound
- Azole
- Aminosulfonyl compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Thiazole
- Sulfonyl
- Azacycle
- Organoheterocyclic compound
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Primary amine
- Organic oxide
- Organopnictogen compound
- 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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dabrafenib,1TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 3988.4 | Semi standard non polar | 33892256 | Dabrafenib,1TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 3603.1 | Standard non polar | 33892256 | Dabrafenib,1TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 5285.0 | Standard polar | 33892256 | Dabrafenib,1TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 3782.6 | Semi standard non polar | 33892256 | Dabrafenib,1TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 3710.8 | Standard non polar | 33892256 | Dabrafenib,1TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 5343.1 | Standard polar | 33892256 | Dabrafenib,2TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 3855.9 | Semi standard non polar | 33892256 | Dabrafenib,2TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 3738.0 | Standard non polar | 33892256 | Dabrafenib,2TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C)=N2)S1 | 4943.8 | Standard polar | 33892256 | Dabrafenib,2TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 3886.2 | Semi standard non polar | 33892256 | Dabrafenib,2TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 3680.4 | Standard non polar | 33892256 | Dabrafenib,2TMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 4764.3 | Standard polar | 33892256 | Dabrafenib,3TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 3825.8 | Semi standard non polar | 33892256 | Dabrafenib,3TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 3860.9 | Standard non polar | 33892256 | Dabrafenib,3TMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)S1 | 4516.6 | Standard polar | 33892256 | Dabrafenib,1TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 4150.9 | Semi standard non polar | 33892256 | Dabrafenib,1TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 3806.3 | Standard non polar | 33892256 | Dabrafenib,1TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 5225.3 | Standard polar | 33892256 | Dabrafenib,1TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 3972.2 | Semi standard non polar | 33892256 | Dabrafenib,1TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 3912.3 | Standard non polar | 33892256 | Dabrafenib,1TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N)=N2)S1 | 5283.7 | Standard polar | 33892256 | Dabrafenib,2TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 4174.4 | Semi standard non polar | 33892256 | Dabrafenib,2TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 4152.5 | Standard non polar | 33892256 | Dabrafenib,2TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N[Si](C)(C)C(C)(C)C)=N2)S1 | 4936.2 | Standard polar | 33892256 | Dabrafenib,2TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4220.4 | Semi standard non polar | 33892256 | Dabrafenib,2TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4063.6 | Standard non polar | 33892256 | Dabrafenib,2TBDMS,isomer #2 | CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4745.5 | Standard polar | 33892256 | Dabrafenib,3TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4264.9 | Semi standard non polar | 33892256 | Dabrafenib,3TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4446.7 | Standard non polar | 33892256 | Dabrafenib,3TBDMS,isomer #1 | CC(C)(C)C1=NC(C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)S1 | 4563.1 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 10V, Positive-QTOF | splash10-00di-0101090000-3d822f3070e12c0a25de | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 20V, Positive-QTOF | splash10-00fu-6401490000-7f293c68542d52817654 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 40V, Positive-QTOF | splash10-00mo-9206000000-fc4c07b08fb022fe73ff | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 10V, Negative-QTOF | splash10-014i-0000190000-bf7bb6ec6a8a3fbfe30f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 20V, Negative-QTOF | splash10-016r-2002970000-1a03623cb78c227c8412 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 40V, Negative-QTOF | splash10-03dl-5906300000-8683f0d4d61c4bc7ddfb | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 10V, Positive-QTOF | splash10-00di-0000090000-6314d347a91b074cccf7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 20V, Positive-QTOF | splash10-00di-0100090000-8dbd5e99b14262f5c8d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 40V, Positive-QTOF | splash10-0np0-3058920000-39ae17e02796c831bd0b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 10V, Negative-QTOF | splash10-014i-0000090000-26ac25d8f7a87604ee69 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 20V, Negative-QTOF | splash10-014i-0000090000-b80693a60154d356e3d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dabrafenib 40V, Negative-QTOF | splash10-03g0-0146910000-8dd9b33b95a971a7ae66 | 2021-10-12 | Wishart Lab | View Spectrum |
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