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CHEBI:90841 - cangrelor

ChEBI IDCHEBI:90841
ChEBI Namecangrelor
Stars
DefinitionA nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries.
Last Modified4 March 2021
SubmitterSteve
DownloadsMolfile
FormulaC17H25Cl2F3N5O12P3S2
Net Charge0
Average Mass776.366
Monoisotopic Mass774.94831
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
InChIKeyPAEBIVWUMLRPSK-IDTAVKCVSA-N
Wikipedia
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)
cangrelor (CHEBI:90841) has role P2Y12 receptor antagonist (CHEBI:68563)
cangrelor (CHEBI:90841) has role platelet aggregation inhibitor (CHEBI:50427)
cangrelor (CHEBI:90841) is a adenosine 5'-phosphate (CHEBI:37096)
cangrelor (CHEBI:90841) is a aryl sulfide (CHEBI:35683)
cangrelor (CHEBI:90841) is a nucleoside triphosphate analogue (CHEBI:37413)
cangrelor (CHEBI:90841) is a organochlorine compound (CHEBI:36683)
cangrelor (CHEBI:90841) is a organofluorine compound (CHEBI:37143)
cangrelor (CHEBI:90841) is a secondary amino compound (CHEBI:50995)
cangrelor (CHEBI:90841) is conjugate acid of cangrelor(4−) (CHEBI:90843)
Incoming Relation(s)
cangrelor(4−) (CHEBI:90843) is conjugate base of cangrelor (CHEBI:90841)
IUPAC Name 
5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine
INN  Source
cangrelorKEGG DRUG
Manual XrefsDatabases
D03359KEGG DRUG
CangrelorWikipedia
5006DrugCentral
Registry NumbersSources
Reaxys:8303713Reaxys
CAS:163706-06-7KEGG DRUG
CAS:163706-06-7ChemIDplus
Citations