ticagrelor (CHEBI:68558)

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CHEBI:68558 - ticagrelor

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ChEBI ID	CHEBI:68558
ChEBI Name	ticagrelor
Stars
Definition	A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome.
Last Modified	22 February 2017
Submitter	Steve
Downloads	Molfile

Formula	C23H28F2N6O4S
Net Charge	0
Average Mass	522.578
Monoisotopic Mass	522.18608
SMILES	CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChI	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
InChIKey	OEKWJQXRCDYSHL-FNOIDJSQSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. P2Y12 receptor antagonist An antagonist at the P2Y₁₂ receptor antiviral agent A substance that destroys or inhibits replication of viruses.
Applications:	anti-anaemic agent A compound which increases either the number of red cells or the amount of haemoglobin in the blood. anticoagulant An agent that prevents blood clotting. hypoglycemic agent A drug which lowers the blood glucose level. anti-arrhythmia drug A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. renoprotective agent Any compound that is able to prevent damage to the kidneys. cardiovascular drug A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. platelet aggregation inhibitor A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

ChEBI Ontology

Outgoing Relation(s)
	ticagrelor (CHEBI:68558) has role anti-anaemic agent (CHEBI:75835)
	ticagrelor (CHEBI:68558) has role anti-arrhythmia drug (CHEBI:38070)
	ticagrelor (CHEBI:68558) has role anticoagulant (CHEBI:50249)
	ticagrelor (CHEBI:68558) has role antimicrobial agent (CHEBI:33281)
	ticagrelor (CHEBI:68558) has role antiviral agent (CHEBI:22587)
	ticagrelor (CHEBI:68558) has role cardiovascular drug (CHEBI:35554)
	ticagrelor (CHEBI:68558) has role hypoglycemic agent (CHEBI:35526)
	ticagrelor (CHEBI:68558) has role P2Y₁₂ receptor antagonist (CHEBI:68563)
	ticagrelor (CHEBI:68558) has role platelet aggregation inhibitor (CHEBI:50427)
	ticagrelor (CHEBI:68558) has role renoprotective agent (CHEBI:231911)
	ticagrelor (CHEBI:68558) is a aryl sulfide (CHEBI:35683)
	ticagrelor (CHEBI:68558) is a hydroxyether (CHEBI:46789)
	ticagrelor (CHEBI:68558) is a organofluorine compound (CHEBI:37143)
	ticagrelor (CHEBI:68558) is a secondary amino compound (CHEBI:50995)
	ticagrelor (CHEBI:68558) is a triazolopyrimidines (CHEBI:48435)

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

INN	Source
ticagrelor	KEGG DRUG

Synonyms	Source
(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	ChemIDplus
AR-C126532XX	ChEMBL
AZD 6140	ChemIDplus
AZD-6140	ChemIDplus
AZD6140	ChemIDplus

Brand Name	Source
Brilinta	KEGG DRUG

Manual Xrefs	Databases
4184	DrugCentral
D09017	KEGG DRUG
HMDB0015702	HMDB
WO2012085665	Patent

Registry Numbers	Sources
Reaxys:15468079	Reaxys
CAS:274693-27-5	ChemIDplus

Citations