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 20:22:31 UTC |
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Update Date | 2021-09-26 23:15:47 UTC |
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HMDB ID | HMDB0258683 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Takinib |
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Description | N1-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboximidic acid belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on N1-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Takinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Takinib 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 | CCCN1C(NC(=O)C2=CC=CC(=C2)C(N)=O)=NC2=CC=CC=C12 InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24) |
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Synonyms | Value | Source |
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N1-(1-Propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboximidate | Generator | EDHS-206 | MeSH |
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Chemical Formula | C18H18N4O2 |
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Average Molecular Weight | 322.368 |
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Monoisotopic Molecular Weight | 322.142975836 |
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IUPAC Name | N1-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide |
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Traditional Name | N1-(1-propyl-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide |
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CAS Registry Number | Not Available |
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SMILES | CCCN1C(NC(=O)C2=CC=CC(=C2)C(N)=O)=NC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24) |
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InChI Key | UOZVVPXKJGOFIG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzimidazoles |
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Sub Class | Not Available |
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Direct Parent | Benzimidazoles |
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Alternative Parents | |
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Substituents | - Benzamide
- Benzimidazole
- Benzoic acid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Imidazole
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- 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 | |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 205.543 | 30932474 | DeepCCS | [M+Na]+ | 180.77 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Takinib,1TMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 3177.7 | Semi standard non polar | 33892256 | Takinib,1TMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 3015.5 | Standard non polar | 33892256 | Takinib,1TMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 4216.2 | Standard polar | 33892256 | Takinib,1TMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 3056.3 | Semi standard non polar | 33892256 | Takinib,1TMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 2856.1 | Standard non polar | 33892256 | Takinib,1TMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 4258.9 | Standard polar | 33892256 | Takinib,2TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 3051.7 | Semi standard non polar | 33892256 | Takinib,2TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 2997.7 | Standard non polar | 33892256 | Takinib,2TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 3811.7 | Standard polar | 33892256 | Takinib,2TMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 3168.0 | Semi standard non polar | 33892256 | Takinib,2TMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 2954.0 | Standard non polar | 33892256 | Takinib,2TMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=NC2=CC=CC=C21 | 3974.0 | Standard polar | 33892256 | Takinib,3TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 3087.4 | Semi standard non polar | 33892256 | Takinib,3TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 2965.8 | Standard non polar | 33892256 | Takinib,3TMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=NC2=CC=CC=C21 | 3621.6 | Standard polar | 33892256 | Takinib,1TBDMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 3390.2 | Semi standard non polar | 33892256 | Takinib,1TBDMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 3196.0 | Standard non polar | 33892256 | Takinib,1TBDMS,isomer #1 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 4237.2 | Standard polar | 33892256 | Takinib,1TBDMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3271.6 | Semi standard non polar | 33892256 | Takinib,1TBDMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3053.3 | Standard non polar | 33892256 | Takinib,1TBDMS,isomer #2 | CCCN1C(N(C(=O)C2=CC=CC(C(N)=O)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 4247.4 | Standard polar | 33892256 | Takinib,2TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3436.2 | Semi standard non polar | 33892256 | Takinib,2TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3359.3 | Standard non polar | 33892256 | Takinib,2TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3903.7 | Standard polar | 33892256 | Takinib,2TBDMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 3590.9 | Semi standard non polar | 33892256 | Takinib,2TBDMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 3306.0 | Standard non polar | 33892256 | Takinib,2TBDMS,isomer #2 | CCCN1C(NC(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=NC2=CC=CC=C21 | 4018.8 | Standard polar | 33892256 | Takinib,3TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3648.0 | Semi standard non polar | 33892256 | Takinib,3TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3487.0 | Standard non polar | 33892256 | Takinib,3TBDMS,isomer #1 | CCCN1C(N(C(=O)C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=NC2=CC=CC=C21 | 3793.5 | Standard polar | 33892256 |
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