CANGRELOR TETRASODIUM

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 2144G00Y7W
Parent Compound: CANGRELOR

Structure
InChI Key COWWROCHWNGJHQ-OPKBHZIBSA-J
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Purinergic receptor P2Y12 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
- 1 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- 1 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEBI 90836
ChEMBL CHEMBL1097279
EPA CompTox DTXSID50167652
FDA SRS 2144G00Y7W
PubChem 10260031
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