CANGRELOR TETRASODIUM

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Synonyms
Status
Molecule Category Salt-form
UNII 2144G00Y7W
EPA CompTox DTXSID50167652
Parent Compound: CANGRELOR

Structure

InChI Key COWWROCHWNGJHQ-OPKBHZIBSA-J
Smiles CSCCNc1nc(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.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/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);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21Cl2F3N5Na4O12P3S2
Molecular Weight 864.29
AlogP 2.85
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 15.0
Polar Surface Area 255.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Mechanism of Action Action Reference
Purinergic receptor P2Y12 antagonist ANTAGONIST 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) Lipid-like ligand receptor (family A GPCR) Leukotriene receptor
- 0.7 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- 0.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.15-0.7 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 90836
ChEMBL CHEMBL1097279
FDA SRS 2144G00Y7W
PubChem 10260031
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