Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2019-01-11 19:36:20 UTC |
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HMDB ID | HMDB0015702 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ticagrelor |
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Description | Ticagrelor (trade name Brilinta in the US, Brilique and Possia in the EU) is a platelet aggregation inhibitor produced by AstraZeneca. The drug was approved for use in the European Union by the European Commission on December 3, 2010. The drug was approved by the US Food and Drug Administration on July 20, 2011. |
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Structure | |
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Synonyms | Value | Source |
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(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol | ChEBI | AZD 6140 | ChEBI | AZD-6140 | ChEBI | AZD6140 | ChEBI | Brilinta | ChEBI | 3-(7-((2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-(1-3)-triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol | MeSH | Brilique | MeSH |
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Chemical Formula | C23H28F2N6O4S |
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Average Molecular Weight | 522.568 |
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Monoisotopic Molecular Weight | 522.186080514 |
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IUPAC Name | (1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol |
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Traditional Name | ticagrelor |
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CAS Registry Number | 274693-27-5 |
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SMILES | CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1 |
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InChI Identifier | InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 |
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InChI Key | OEKWJQXRCDYSHL-FNOIDJSQSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Triazolopyrimidines |
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Sub Class | Not Available |
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Direct Parent | Triazolopyrimidines |
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Alternative Parents | |
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Substituents | - Triazolopyrimidine
- Aryl thioether
- Aminopyrimidine
- Fluorobenzene
- Halobenzene
- Secondary aliphatic/aromatic amine
- Alkylarylthioether
- Cyclitol or derivatives
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Cyclopentanol
- Pyrimidine
- Benzenoid
- Imidolactam
- Azole
- Heteroaromatic compound
- 1,2,3-triazole
- Triazole
- Cyclic alcohol
- Secondary alcohol
- Secondary amine
- Azacycle
- Sulfenyl compound
- Thioether
- Dialkyl ether
- Ether
- Amine
- Hydrocarbon derivative
- Organosulfur compound
- Organic nitrogen compound
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organopnictogen compound
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen 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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Disposition | Biological location: |
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Role | Industrial application: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.063 g/L | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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