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
SMILES / InChI / InChIKey
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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
InChI Key OEKWJQXRCDYSHL-FNOIDJSQSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2010), FDA (2011))
IUPAC Name Click here for help
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
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
CAS Registry No. 274693-27-5
ChEBI CHEBI:68558
ChEMBL Ligand CHEMBL398435
DrugCentral Ligand 4184
GtoPdb PubChem SID 135649975
PubChem CID 9871419
RCSB PDB Ligand TIQ
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Wikipedia Ticagrelor

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Tocris
Ticagrelor
Cat. No. 6864