ELINOGREL

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Synonyms
Status
Molecule Category Free-form
UNII 915Y8E749J

Structure

InChI Key LGSDFTPAICUONK-UHFFFAOYSA-N
Smiles CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChI
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15ClFN5O5S2
Molecular Weight 523.96
AlogP 3.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 142.16
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Purinergic receptor P2Y12 antagonist ANTAGONIST PubMed
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
- - - 23 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 23 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2103828
DrugBank DB06350
FDA SRS 915Y8E749J
PubChem 16066663
SureChEMBL SCHEMBL160663
ZINC ZINC000043153259
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