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 19:53:20 UTC |
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Update Date | 2021-09-24 19:53:20 UTC |
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HMDB ID | HMDB0304847 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tivozanib |
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Description | Tivozanib belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Tivozanib. |
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Structure | COC1=C(OC)C=C2C(OC3=CC(Cl)=C(C=C3)N=C(O)N=C3NOC(C)=C3)=CC=NC2=C1 InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) |
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Synonyms | Value | Source |
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KRN-951Tivozanib | ChEMBL | ASP-4130kil-8951kil8951 | ChEMBL | AV951 CPD | MeSH | KRN 951 | MeSH | KRN-951 | MeSH | N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)carbamimidate | Generator |
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Chemical Formula | C22H19ClN4O5 |
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Average Molecular Weight | 454.863 |
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Monoisotopic Molecular Weight | 454.104397445 |
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IUPAC Name | N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)carbamimidic acid |
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Traditional Name | N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2H-1,2-oxazol-3-ylidene)carbamimidic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(OC3=CC(Cl)=C(C=C3)N=C(O)N=C3NOC(C)=C3)=CC=NC2=C1 |
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InChI Identifier | InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) |
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InChI Key | SPMVMDHWKHCIDT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
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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 | Ethers |
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Direct Parent | Diarylethers |
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Alternative Parents | |
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Substituents | - Diaryl ether
- N-phenylurea
- Quinoline
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Halobenzene
- Chlorobenzene
- Aryl chloride
- Aryl halide
- Pyridine
- Monocyclic benzene moiety
- Benzenoid
- Imidolactam
- Isoxazole
- Heteroaromatic compound
- Azole
- Carbonic acid derivative
- Urea
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carbonyl group
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organochloride
- Organohalogen 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 | 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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Tivozanib,2TMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC | 3855.3 | Semi standard non polar | 33892256 | Tivozanib,2TMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC | 3597.5 | Standard non polar | 33892256 | Tivozanib,2TMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC | 5448.4 | Standard polar | 33892256 | Tivozanib,2TBDMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC | 4193.3 | Semi standard non polar | 33892256 | Tivozanib,2TBDMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC | 3897.4 | Standard non polar | 33892256 | Tivozanib,2TBDMS,isomer #1 | COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC | 5295.8 | 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 - Tivozanib 10V, Positive-QTOF | splash10-052b-9001600000-a23ad45fa0443565e676 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 20V, Positive-QTOF | splash10-0002-9000000000-2adb67ce383e93b8bebb | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 40V, Positive-QTOF | splash10-014i-9001000000-5a0364422c4a04aab809 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 10V, Negative-QTOF | splash10-0f6t-9004600000-efa9c7150b362fde2abe | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 20V, Negative-QTOF | splash10-002b-8209400000-9ac0a95d664acc88716e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 40V, Negative-QTOF | splash10-000i-6943000000-4eb550062a2a1a637459 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 10V, Positive-QTOF | splash10-0a4i-0000900000-96b03e41a635a9f047ed | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 20V, Positive-QTOF | splash10-0002-9002000000-909e645005ac3bae0224 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 40V, Positive-QTOF | splash10-00ou-9005000000-af0368e2bcbd2dc76e1a | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 10V, Negative-QTOF | splash10-000j-6001900000-4851bd3ea6007d417417 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 20V, Negative-QTOF | splash10-0002-9006200000-df3ad277d4daee28ff8a | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tivozanib 40V, Negative-QTOF | splash10-001i-9000000000-136f8e3be9e531fb28aa | 2021-10-22 | Wishart Lab | View Spectrum |
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