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 18:10:40 UTC |
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Update Date | 2021-09-26 23:13:31 UTC |
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HMDB ID | HMDB0257273 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one |
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Description | 5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}-5,6-dihydrophenanthridin-6-one belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Based on a literature review very few articles have been published on 5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}-5,6-dihydrophenanthridin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(3-(4-(2-chlorophenyl)-9-methyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one 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 | CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C31H20ClN5OS |
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Average Molecular Weight | 546.05 |
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Monoisotopic Molecular Weight | 545.1077092 |
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IUPAC Name | 5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}-5,6-dihydrophenanthridin-6-one |
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Traditional Name | 5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}phenanthridin-6-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl |
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InChI Identifier | InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3 |
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InChI Key | MPMZSZMDCRPSRF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
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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 | Benzoquinolines |
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Direct Parent | Phenanthridines and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthridine
- Isoquinolone
- Dihydroquinolone
- Isoquinoline
- Thieno-para-diazepine
- Dihydroquinoline
- 2,3,5-trisubstituted thiophene
- Halobenzene
- Pyridinone
- Para-diazepine
- Chlorobenzene
- Benzenoid
- Monocyclic benzene moiety
- Pyridine
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- 1,2,4-triazole
- Thiophene
- Azole
- Lactam
- Ketimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Imine
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- 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 | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one | CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl | 5926.8 | Standard polar | 33892256 | 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one | CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl | 4802.9 | Standard non polar | 33892256 | 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one | CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl | 5314.0 | Semi standard non polar | 33892256 |
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