Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:48:02 UTC |
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Update Date | 2021-09-26 22:52:33 UTC |
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HMDB ID | HMDB0244655 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide |
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Description | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide, also known as GR-127935, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 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 | COC1=C(C=C(NC(=O)C2=CC=C(C=C2)C2=C(C)C=C(C=C2)C2=NOC(C)=N2)C=C1)N1CCN(C)CC1 InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) |
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Synonyms | Value | Source |
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GR-127935 | ChEBI | GR127935 | ChEBI | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylate (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide | Generator |
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Chemical Formula | C29H31N5O3 |
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Average Molecular Weight | 497.599 |
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Monoisotopic Molecular Weight | 497.242689878 |
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IUPAC Name | N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide |
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Traditional Name | N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C=C(NC(=O)C2=CC=C(C=C2)C2=C(C)C=C(C=C2)C2=NOC(C)=N2)C=C1)N1CCN(C)CC1 |
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InChI Identifier | InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) |
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InChI Key | YDBCEBYHYKAFRX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
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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 | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- Phenylpiperazine
- N-arylpiperazine
- Biphenyl
- Phenyl-1,2,4-oxadiazole
- Aminophenyl ether
- Methoxyaniline
- Benzoic acid or derivatives
- Benzamide
- Phenol ether
- Benzoyl
- Methoxybenzene
- Anisole
- Tertiary aliphatic/aromatic amine
- Aniline or substituted anilines
- Dialkylarylamine
- Phenoxy compound
- Alkyl aryl ether
- Toluene
- N-methylpiperazine
- N-alkylpiperazine
- 1,4-diazinane
- Piperazine
- Azole
- Oxadiazole
- Heteroaromatic compound
- 1,2,4-oxadiazole
- Amino acid or derivatives
- Carboxamide group
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Ether
- Amine
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- 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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2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C)C=C1N1CCN(C)CC1 | 4580.8 | Semi standard non polar | 33892256 | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C)C=C1N1CCN(C)CC1 | 4380.5 | Standard non polar | 33892256 | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C)C=C1N1CCN(C)CC1 | 5586.5 | Standard polar | 33892256 | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TBDMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C(C)(C)C)C=C1N1CCN(C)CC1 | 4774.8 | Semi standard non polar | 33892256 | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TBDMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C(C)(C)C)C=C1N1CCN(C)CC1 | 4571.0 | Standard non polar | 33892256 | 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide,1TBDMS,isomer #1 | COC1=CC=C(N(C(=O)C2=CC=C(C3=CC=C(C4=NOC(C)=N4)C=C3C)C=C2)[Si](C)(C)C(C)(C)C)C=C1N1CCN(C)CC1 | 5602.7 | 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 - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00c3-6080900000-d2895b9afbe55175fd94 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 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 - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 10V, Positive-QTOF | splash10-0002-0000900000-42c46a97e6ab0e59cdd6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 20V, Positive-QTOF | splash10-002b-0050900000-02ca892ee334cb2d908c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 40V, Positive-QTOF | splash10-004j-1390700000-02faf0f8669fbaa7da0b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 10V, Negative-QTOF | splash10-0002-0000900000-5a9d5705f42edf46f7bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 20V, Negative-QTOF | splash10-000j-0000900000-e7feb1fd8ba252a641a8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide 40V, Negative-QTOF | splash10-002u-0111900000-69b466956bcabeebb6f1 | 2021-10-12 | Wishart Lab | View Spectrum |
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