ticagrelor   Click here for help

GtoPdb Ligand ID: 1765

Synonyms: AR-C126532XX | AZD6140 | Brilinta® | Brilique® | compound 17 [PMID: 17827008]
Approved drug PDB Ligand
ticagrelor is an approved drug (EMA (2010), FDA (2011))
Compound class: Synthetic organic
Comment: Ticagrelor is a selective P2Y12 receptor antagonist [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 163.74
Molecular weight 522.19
XLogP 2.01
No. Lipinski's rules broken 0
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Canonical SMILES CCCSc1nc(NC2CC2c2ccc(c(c2)F)F)c2c(n1)n(nn2)C1CC(C(C1O)O)OCCO
Isomeric SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(c(c2)F)F)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2010), FDA (2011))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8772 ticagrelor
Synonyms Click here for help
AR-C126532XX | AZD6140 | Brilinta® | Brilique® | compound 17 [PMID: 17827008]
Database Links Click here for help
Specialist databases
GPCRdb Ligand ticagrelor
Reactome Drug Reactome logo R-ALL-9611252
Reactome Reaction Reactome logo R-HSA-9611277
Other databases
CAS Registry No. 274693-27-5
ChEMBL Ligand CHEMBL398435
DrugCentral Ligand 4184
GtoPdb PubChem SID 135649975
PubChem CID 9871419
Search Google for chemical match using the InChIKey OEKWJQXRCDYSHL-FNOIDJSQSA-N
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UniChem Compound Search for chemical match using the InChIKey OEKWJQXRCDYSHL-FNOIDJSQSA-N
UniChem Connectivity Search for chemical match using the InChIKey OEKWJQXRCDYSHL-FNOIDJSQSA-N
Wikipedia Ticagrelor

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Ticagrelor (links to external site)
Cat. No. 6864