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 20:13:38 UTC |
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Update Date | 2021-09-24 20:13:38 UTC |
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HMDB ID | HMDB0304861 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Relugolix |
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Description | Relugolix belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on Relugolix. |
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Structure | CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1 InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) |
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Synonyms | Value | Source |
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TAK 385 | MeSH | TAK-385 | MeSH | 1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno(2,3-D)pyrimidin-6-yl)phenyl)-3-methoxyurea | MeSH | N-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-6-yl}phenyl)-n'-methoxycarbamimidate | Generator |
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Chemical Formula | C29H27F2N7O5S |
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Average Molecular Weight | 623.64 |
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Monoisotopic Molecular Weight | 623.176244497 |
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IUPAC Name | 1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea |
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Traditional Name | 1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea |
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CAS Registry Number | Not Available |
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SMILES | CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1 |
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InChI Identifier | InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) |
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InChI Key | AOMXMOCNKJTRQP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
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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 | N-phenylureas |
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Direct Parent | N-phenylureas |
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Alternative Parents | |
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Substituents | - N-phenylurea
- Thienopyrimidine
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Pyrimidone
- Aralkylamine
- Aryl fluoride
- Aryl halide
- Pyridazine
- Pyrimidine
- Thiophene
- Heteroaromatic compound
- Vinylogous amide
- Tertiary amine
- Urea
- Tertiary aliphatic amine
- Lactam
- Azacycle
- Organoheterocyclic compound
- Ether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Organofluoride
- Carbonyl group
- Amine
- Organonitrogen compound
- Organooxygen 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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Relugolix,1TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 5016.6 | Semi standard non polar | 33892256 | Relugolix,1TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 4466.3 | Standard non polar | 33892256 | Relugolix,1TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 6657.9 | Standard polar | 33892256 | Relugolix,1TMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C | 4894.4 | Semi standard non polar | 33892256 | Relugolix,1TMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C | 4329.7 | Standard non polar | 33892256 | Relugolix,1TMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C | 6351.9 | Standard polar | 33892256 | Relugolix,2TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 4819.6 | Semi standard non polar | 33892256 | Relugolix,2TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 4253.6 | Standard non polar | 33892256 | Relugolix,2TMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 5865.4 | Standard polar | 33892256 | Relugolix,1TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 5189.3 | Semi standard non polar | 33892256 | Relugolix,1TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 4589.8 | Standard non polar | 33892256 | Relugolix,1TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 6519.1 | Standard polar | 33892256 | Relugolix,1TBDMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C | 5071.2 | Semi standard non polar | 33892256 | Relugolix,1TBDMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C | 4429.8 | Standard non polar | 33892256 | Relugolix,1TBDMS,isomer #2 | CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C | 6287.0 | Standard polar | 33892256 | Relugolix,2TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 5143.7 | Semi standard non polar | 33892256 | Relugolix,2TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 4441.3 | Standard non polar | 33892256 | Relugolix,2TBDMS,isomer #1 | COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1 | 5851.8 | 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 - Relugolix 10V, Positive-QTOF | splash10-00fu-2100196000-fed7f82dbb4d16f3286f | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 20V, Positive-QTOF | splash10-004l-3200190000-85d6d6d594c49dc07590 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 40V, Positive-QTOF | splash10-004i-1900210000-0d544612e4e143cb181d | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 10V, Negative-QTOF | splash10-00di-9004177000-6f42e85a7039a9f170ab | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 20V, Negative-QTOF | splash10-0005-8000090000-84226f556138a3612d96 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 40V, Negative-QTOF | splash10-00dl-9000320000-5cffa21e3e8dfa2d16c5 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 10V, Positive-QTOF | splash10-00di-0000019000-8742beb9846948ce9642 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 20V, Positive-QTOF | splash10-00bc-0000093000-d245f170b5f3e8879fd8 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 40V, Positive-QTOF | splash10-006t-0001391000-6525c10ef01b74fb7b6c | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 10V, Negative-QTOF | splash10-00di-0000029000-e7ea14ad3bd15f0533ea | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 20V, Negative-QTOF | splash10-0a6s-0000090000-0ff5b2fc4a14a1fc0998 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Relugolix 40V, Negative-QTOF | splash10-000i-1000890000-f084b5d3dfb8d48b746d | 2021-10-22 | Wishart Lab | View Spectrum |
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