ELINOGREL

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Search structure


Synonyms	Elinogrel PRT 060128 PRT-060128 Prt060128
Status
Molecule Category	UNKNOWN
UNII	915Y8E749J


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Purinergic receptor P2Y12 antagonist	ANTAGONIST	PubMed


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

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	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method	Homo sapiens	23.0 nM
Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor in platelets by scintillation counter	Homo sapiens	10.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-2.41 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.48 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.03 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.03 %

Cross References

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).