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 Role:	P2Y12 receptor antagonist An antagonist at the P2Y₁₂ receptor
Application:	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 P2Y₁₂ receptor antagonist (CHEBI:68563)
	ticagrelor (CHEBI:68558) has role platelet aggregation inhibitor (CHEBI:50427)
	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
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