Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-10-29 03:19:51 UTC |
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Update Date | 2019-07-23 14:38:48 UTC |
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HMDB ID | HMDB0240205 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Bosutinib |
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Description | Bosutinib, also known as SKI 606, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. In humans, bosutinib is involved in the bosutinib inhibition of bcr-abl pathway. Bosutinib is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Bosutinib. |
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Structure | COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) |
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Synonyms | Value | Source |
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4-((2,4-Dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile | ChEBI | SKI 606 | ChEBI | SKI-606 | ChEBI | Bosulif | HMDB |
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Chemical Formula | C26H29Cl2N5O3 |
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Average Molecular Weight | 530.446 |
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Monoisotopic Molecular Weight | 529.164745233 |
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IUPAC Name | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile |
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Traditional Name | bosutinib |
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CAS Registry Number | 380843-75-4 |
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SMILES | COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl |
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InChI Identifier | InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) |
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InChI Key | UBPYILGKFZZVDX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Aminoquinolines and derivatives |
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Direct Parent | 4-aminoquinolines |
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Alternative Parents | |
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Substituents | - 4-aminoquinoline
- Methoxyaniline
- Aminophenyl ether
- Anisole
- 1,3-dichlorobenzene
- Phenol ether
- Aniline or substituted anilines
- Methoxybenzene
- Phenoxy compound
- Alkyl aryl ether
- N-alkylpiperazine
- N-methylpiperazine
- Aminopyridine
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Benzenoid
- Aryl halide
- Pyridine
- Piperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Secondary amine
- Ether
- Carbonitrile
- Nitrile
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organohalogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- 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 | Not Available |
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Process | |
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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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Bosutinib,1TMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl | 4083.6 | Semi standard non polar | 33892256 | Bosutinib,1TMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl | 3918.8 | Standard non polar | 33892256 | Bosutinib,1TMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl | 5712.6 | Standard polar | 33892256 | Bosutinib,1TBDMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl | 4240.0 | Semi standard non polar | 33892256 | Bosutinib,1TBDMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl | 4102.1 | Standard non polar | 33892256 | Bosutinib,1TBDMS,isomer #1 | COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl | 5691.8 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Bosutinib , positive-QTOF | splash10-014i-0092000000-68183c460c3cf8e08c01 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Bosutinib , positive-QTOF | splash10-001l-1900080000-86f44693fc4098040447 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 10V, Positive-QTOF | splash10-001i-0200190000-83ef66b0c2abb8e9b17a | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 20V, Positive-QTOF | splash10-03dl-2904330000-ee3bd613842432d7081b | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 40V, Positive-QTOF | splash10-08ml-9504200000-cb1df01119e14f605420 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 10V, Negative-QTOF | splash10-004i-0004090000-9c55d93dec61c52afac7 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 20V, Negative-QTOF | splash10-009j-3009240000-c553208a343087042f35 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 40V, Negative-QTOF | splash10-00di-1009000000-437a88d403cc82a326d3 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 10V, Positive-QTOF | splash10-001i-0000090000-1629a62e2e819fb0ea50 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 20V, Positive-QTOF | splash10-001i-0300590000-c9854475db68bc576d9c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 40V, Positive-QTOF | splash10-0c00-3401920000-079555df03b2d8c82b35 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 10V, Negative-QTOF | splash10-004i-0000090000-6241b640c54394c3541c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 20V, Negative-QTOF | splash10-004r-1108690000-356556ef25beb5e30365 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bosutinib 40V, Negative-QTOF | splash10-00di-1106940000-950a9f00a3b8c654573b | 2021-09-25 | Wishart Lab | View Spectrum |
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