Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 21:03:08 UTC |
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Update Date | 2021-09-24 21:03:08 UTC |
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HMDB ID | HMDB0304890 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Binimetinib |
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Description | Binimetinib, also known as MEK162 or mektovi, belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. Based on a literature review a significant number of articles have been published on Binimetinib. |
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Structure | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) |
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Synonyms | Value | Source |
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5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide | ChEBI | 5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide | ChEBI | ARRY 162 | ChEBI | ARRY 438162 | ChEBI | ARRY-162 | ChEBI | ARRY-438162 | ChEBI | Binimetinibum | ChEBI | MEK-162 | ChEBI | MEK162 | ChEBI | Mektovi | ChEBI | N-(2-Hydroxyethoxy)-4-fluoro-5-(2-fluoro-4-bromophenylamino)-1-methyl-1H-benzoimidazole-6-carboxamide | ChEBI | NVP-MEK162 | ChEBI | MEK-162arry-438162binimetinib | ChEMBL | 5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboximidate | Generator |
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Chemical Formula | C17H15BrF2N4O3 |
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Average Molecular Weight | 441.233 |
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Monoisotopic Molecular Weight | 440.02956 |
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IUPAC Name | 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide |
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Traditional Name | 6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO |
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InChI Identifier | InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) |
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InChI Key | ACWZRVQXLIRSDF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
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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 | Benzoic acids and derivatives |
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Direct Parent | 3-halobenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - 3-halobenzoic acid or derivatives
- Benzimidazole
- Aniline or substituted anilines
- Bromobenzene
- Fluorobenzene
- Halobenzene
- Aryl bromide
- Aryl fluoride
- Aryl halide
- N-substituted imidazole
- Primary aromatic amine
- Azole
- Heteroaromatic compound
- Imidazole
- Vinylogous amide
- Amino acid or derivatives
- Secondary amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organofluoride
- Organohalogen compound
- Organobromide
- Amine
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Binimetinib,2TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21 | 3208.8 | Semi standard non polar | 33892256 | Binimetinib,2TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21 | 3004.4 | Standard non polar | 33892256 | Binimetinib,2TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21 | 3798.8 | Standard polar | 33892256 | Binimetinib,2TMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 3348.9 | Semi standard non polar | 33892256 | Binimetinib,2TMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 2809.4 | Standard non polar | 33892256 | Binimetinib,2TMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 3992.4 | Standard polar | 33892256 | Binimetinib,2TMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21 | 3215.0 | Semi standard non polar | 33892256 | Binimetinib,2TMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21 | 2936.3 | Standard non polar | 33892256 | Binimetinib,2TMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21 | 3834.6 | Standard polar | 33892256 | Binimetinib,3TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 3224.0 | Semi standard non polar | 33892256 | Binimetinib,3TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 2946.0 | Standard non polar | 33892256 | Binimetinib,3TMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21 | 3543.5 | Standard polar | 33892256 | Binimetinib,2TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21 | 3644.3 | Semi standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21 | 3420.3 | Standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21 | 3907.4 | Standard polar | 33892256 | Binimetinib,2TBDMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 3760.9 | Semi standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 3156.8 | Standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #2 | CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 4069.9 | Standard polar | 33892256 | Binimetinib,2TBDMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21 | 3636.3 | Semi standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21 | 3340.5 | Standard non polar | 33892256 | Binimetinib,2TBDMS,isomer #3 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21 | 3914.1 | Standard polar | 33892256 | Binimetinib,3TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 3815.9 | Semi standard non polar | 33892256 | Binimetinib,3TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 3461.2 | Standard non polar | 33892256 | Binimetinib,3TBDMS,isomer #1 | CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21 | 3754.2 | 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 - Binimetinib 10V, Positive-QTOF | splash10-0006-5004900000-b5fe782069d673930504 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 20V, Positive-QTOF | splash10-03di-2009000000-6a5322fdd46ce27f8e4e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 40V, Positive-QTOF | splash10-0002-9006000000-7d5a18a713ef987e49f4 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 10V, Negative-QTOF | splash10-000i-1104900000-e122a617640e3b9b77e6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 20V, Negative-QTOF | splash10-000i-4109300000-1fde364fb97f0ad73b54 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 40V, Negative-QTOF | splash10-029l-3309000000-6e5c49dd9f11f550bd06 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 10V, Negative-QTOF | splash10-004r-0009500000-cb8f3fe297b2156eac06 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 20V, Negative-QTOF | splash10-004i-2009100000-60170205a9d6837dc9b9 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 40V, Negative-QTOF | splash10-004i-5009000000-7f771875c640ba994159 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 10V, Positive-QTOF | splash10-0006-0001900000-22b137df0195f4d6b3c1 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 20V, Positive-QTOF | splash10-0006-0005900000-86287f3d21a325c0415e | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Binimetinib 40V, Positive-QTOF | splash10-00dr-0159000000-ae88743e32b2cca577fd | 2021-10-22 | Wishart Lab | View Spectrum |
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