TICAGRELOR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC B01AC24
UNII GLH0314RVC

Structure

InChI Key OEKWJQXRCDYSHL-FNOIDJSQSA-N
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28F2N6O4S
Molecular Weight 522.58
AlogP 2.01
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 138.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Purinergic receptor P2Y12 negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- 5.012-500 - 1.995-14 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.012-500 - 1.995-14 -
Rattus norvegicus
- - - - 59-66.27

Target Conservation

Protein: Purinergic receptor P2Y12
Description: P2Y purinoceptor 12
Organism : Homo sapiens
Q9H244 ENSG00000169313

Cross References

Resources Reference
ChEBI 68558
ChEMBL CHEMBL398435
DrugBank DB08816
DrugCentral 4184
FDA SRS GLH0314RVC
Human Metabolome Database HMDB0015702
Guide to Pharmacology 1765
KEGG D09017
PDB TIQ
PharmGKB PA165374673
PubChem 9871419
SureChEMBL SCHEMBL1979652
ZINC ZINC000028957444
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