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161796-78-7 molecular structure
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5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1H-1,3-benzodiazole

ChemBase ID: 73085
Molecular Formular: C17H18N3NaO3S
Molecular Mass: 367.39789
Monoisotopic Mass: 367.09665673
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C
InChI:
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1
InChIKey:
RYXPMWYHEBGTRV-UHFFFAOYSA-N

Cite this record

CBID:73085 http://www.chembase.cn/molecule-73085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1H-1,3-benzodiazole
IUPAC Traditional name
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-sodio-1,3-benzodiazole
Synonyms
Sompraz
Zoleri
Lucen
Esopral
Axagon
Nexiam
Esomeprazole sodium
CAS Number
161796-78-7
PubChem SID
162038005
PubChem CID
10959536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2233 external link Add to cart Please log in.
Data Source Data ID
PubChem 10959536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.020626  H Acceptors
H Donor LogD (pH = 5.5) 0.37600845 
LogD (pH = 7.4) 0.44819438  Log P 0.4492 
Molar Refractivity 94.273 cm3 Polarizability 39.000565 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
ATPase expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2233 external link
Research Area: Cancer
Biological Activity:
Esomeprazole sodium (Nexium) is a sodium salt of esomeprazole that is a potent proton pump inhibitor with an IC50 of 0.076 mg/kg. Esomeprazole sodium (Nexium) suppresses gastric acid secretion by specific inhibition of the H+/K+-ATPase in the gastric parietal cell. Esomeprazole sodium (Nexium) is used in the treatment of dyspepsia, peptic ulcer disease, gastroesophageal reflux disease and Zollinger-Ellison syndrome. Esomeprazole is the S-enantiomer of omeprazole. The S- and R-isomers of omeprazole are protonated and converted in the acidic compartment of the parietal cell forming the active inhibitor, the achiral sulphenamide. By acting specifically on the proton pump, esomeprazole blocks the final step in acid production, thus reducing gastric acidity. This effect is dose-related up to a daily dose of 20 to 40 mg and leads to inhibition of gastric acid secretion. [1][2]

REFERENCES

REFERENCES

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  • • Bastaki SM et al. Mol Cell Biochem. 2008 Feb;309(1-2):167-75.
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PATENTS

PATENTS

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