CANGRELOR

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC B01AC25
UNII 6AQ1Y404U7
EPA CompTox DTXSID90167651

Structure

InChI Key PAEBIVWUMLRPSK-IDTAVKCVSA-N
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
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2/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)/t8-,10-,11-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25Cl2F3N5O12P3S2
Molecular Weight 776.37
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

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
- 0.3981-18.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3981-18.3 - - -

Cross References

Resources Reference
ChEBI 90841
ChEMBL CHEMBL334966
DrugBank DB06441
DrugCentral 5006
FDA SRS 6AQ1Y404U7
Guide to Pharmacology 1776
PharmGKB PA165945763
PubChem 9854012
SureChEMBL SCHEMBL6113860
ZINC ZINC000085537017
CONTENTS