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 22:40:55 UTC |
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Update Date | 2021-09-26 23:17:32 UTC |
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HMDB ID | HMDB0259779 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Vemurafenib |
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Description | Vemurafenib, also known as zelboraf, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Vemurafenib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vemurafenib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vemurafenib 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 | CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1 InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) |
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Synonyms | Value | Source |
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Vemurafenibum | ChEBI | Zelboraf | ChEBI |
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Chemical Formula | C23H18ClF2N3O3S |
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Average Molecular Weight | 489.922 |
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Monoisotopic Molecular Weight | 489.072546264 |
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IUPAC Name | N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide |
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Traditional Name | vemurafenib |
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CAS Registry Number | Not Available |
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SMILES | CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1 |
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InChI Identifier | InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) |
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InChI Key | GPXBXXGIAQBQNI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl-phenylketones |
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Alternative Parents | |
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Substituents | - Aryl-phenylketone
- 3-phenylpyridine
- Sulfanilide
- Pyrrolopyridine
- Benzoyl
- Halobenzene
- Fluorobenzene
- Chlorobenzene
- Aryl chloride
- Aryl halide
- Benzenoid
- Pyridine
- Aryl fluoride
- Organosulfonic acid amide
- Organic sulfonic acid amide
- Substituted pyrrole
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous halide
- Aminosulfonyl compound
- Pyrrole
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organofluoride
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organosulfur compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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Vemurafenib,1TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 3892.4 | Semi standard non polar | 33892256 | Vemurafenib,1TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 3901.9 | Standard non polar | 33892256 | Vemurafenib,1TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 5153.9 | Standard polar | 33892256 | Vemurafenib,1TMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 4004.9 | Semi standard non polar | 33892256 | Vemurafenib,1TMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 3881.4 | Standard non polar | 33892256 | Vemurafenib,1TMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 5120.7 | Standard polar | 33892256 | Vemurafenib,2TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 3840.0 | Semi standard non polar | 33892256 | Vemurafenib,2TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 4016.5 | Standard non polar | 33892256 | Vemurafenib,2TMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C | 4849.6 | Standard polar | 33892256 | Vemurafenib,1TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 4093.2 | Semi standard non polar | 33892256 | Vemurafenib,1TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 4149.0 | Standard non polar | 33892256 | Vemurafenib,1TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 5090.0 | Standard polar | 33892256 | Vemurafenib,1TBDMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 4209.5 | Semi standard non polar | 33892256 | Vemurafenib,1TBDMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 4090.5 | Standard non polar | 33892256 | Vemurafenib,1TBDMS,isomer #2 | CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F | 5080.5 | Standard polar | 33892256 | Vemurafenib,2TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 4228.4 | Semi standard non polar | 33892256 | Vemurafenib,2TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 4476.3 | Standard non polar | 33892256 | Vemurafenib,2TBDMS,isomer #1 | CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C | 4829.6 | 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 - Vemurafenib GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9212300000-fbdbb92088febd3eda6b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vemurafenib 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 - Vemurafenib , positive-QTOF | splash10-0006-0024900000-4911e6c7ad52fd2c2896 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 10V, Positive-QTOF | splash10-0a4l-0281900000-e08321c7aa665a4f4c73 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 20V, Positive-QTOF | splash10-0a4l-6494400000-4ea2fc0a4cbd6d24d3ec | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 40V, Positive-QTOF | splash10-0a4i-1190000000-fd8302ac94aec0904dc4 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 10V, Negative-QTOF | splash10-000i-0020900000-de3f93933bd01bde416f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 20V, Negative-QTOF | splash10-002k-0142900000-fa7a706c558c555f7315 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vemurafenib 40V, Negative-QTOF | splash10-01t9-4980500000-02de2d40bd79e37e37f1 | 2017-07-26 | Wishart Lab | View Spectrum |
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