CHEBI:90841 - cangrelor

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ChEBI Name cangrelor
ChEBI ID CHEBI:90841
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C17H25Cl2F3N5O12P3S2
Net Charge 0
Average Mass 776.362
Monoisotopic Mass 774.948
InChI InChI=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
InChIKey PAEBIVWUMLRPSK-IDTAVKCVSA-N
SMILES C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): P2Y12 receptor antagonist
An antagonist at the P2Y12 receptor
Application(s): 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.
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ChEBI Ontology
Outgoing 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 adenosines (CHEBI:22260)
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 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
cangrelor KEGG DRUG
Manual Xrefs Databases
5006 DrugCentral
Cangrelor Wikipedia
D03359 KEGG DRUG
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Registry Numbers Types Sources
163706-06-7 CAS Registry Number ChemIDplus
163706-06-7 CAS Registry Number KEGG DRUG
8303713 Reaxys Registry Number Reaxys
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Last Modified
22 February 2017