ESOMEPRAZOLE MAGNESIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 925R0D7W1O
EPA CompTox DTXSID5044231
Parent Compound: ESOMEPRAZOLE

Structure

InChI Key KWORUUGOSLYAGD-YPPDDXJESA-N
Smiles COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]
InChI
InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36MgN6O6S2
Molecular Weight 713.14
AlogP 2.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Bioactivity

Mechanism of Action Action Reference
Potassium-transporting ATPase inhibitor INHIBITOR DailyMed
Protein: Potassium-transporting ATPase
Description: Potassium-transporting ATPase alpha chain 1
Organism : Homo sapiens
P20648 ENSG00000105675
Protein: Potassium-transporting ATPase
Description: Potassium-transporting ATPase subunit beta
Organism : Homo sapiens
P51164 ENSG00000186009
Assay Description Organism Bioactivity Reference
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 20.6 % 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 4.23 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 98.79 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 92.48 %
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 0.1 % 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 0.14 % 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 0.14 % 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 0.1 %

Cross References

Resources Reference
ChEBI 50309
ChEMBL CHEMBL2146133
FDA SRS 925R0D7W1O
PubChem 21121303
SureChEMBL SCHEMBL144575
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