<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">2915</id>
  <title>T3D2873</title>
  <common-name>Esomeprazole</common-name>
  <description>Esomeprazole is only found in individuals that have used or taken this drug. It is a highly effective inhibitor of gastric acid secretion used in the therapy of stomach ulcers and Zollinger-Ellison syndrome. The drug inhibits the H(+)-K(+)-ATPase (H(+)-K(+)-exchanging ATPase) in the proton pump of gastric parietal cells. [PubChem]Esomeprazole is a proton pump inhibitor that suppresses gastric acid secretion by specific inhibition of the H&lt;sup&gt;+&lt;/sup&gt;/K&lt;sup&gt;+&lt;/sup&gt;-ATPase in the gastric parietal cell. By acting specifically on the proton pump, Esomeprazole blocks the final step in acid production, thus reducing gastric acidity.</description>
  <cas>161796-78-7</cas>
  <pubchem-id>9579578</pubchem-id>
  <chemical-formula>C17H19N3O3S</chemical-formula>
  <weight>345.114710</weight>
  <appearance>White powder.</appearance>
  <melting-point>155°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility>3.53e-01 g/L</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Esomeprazole is a proton pump inhibitor that suppresses gastric acid secretion by specific inhibition of the H&lt;sup&gt;+&lt;/sup&gt;/K&lt;sup&gt;+&lt;/sup&gt;-ATPase in the gastric parietal cell. By acting specifically on the proton pump, Esomeprazole blocks the final step in acid production, thus reducing gastric acidity.</mechanism-of-toxicity>
  <metabolism>Mainly hepatic. Esomeprazole is completely metabolized by the cytochrome P450 system via CYP2C19 and CYP3A4. Metabolism produces inactive hydroxy and desmethyl metabolites, which have no effect on gastric acid secretion. Less than 1% of the parent drug is excreted in urine. 
Route of Elimination: Approximately 80% of the administered dose of esomeprazole is excreted as metabolites in urine and the remaining 20% is excreted in feces. 
Half Life: 1-1.5 hours</metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Used in the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. Used in the treatment of dyspepsia, peptic ulcer disease (PUD), gastroesophageal reflux disease (GORD/GERD) and Zollinger-Ellison syndrome.  [Wikipedia]</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Blurred vision, confusion, drowsiness, dry mouth, flushing headache, nausea, rapid heartbeat, sweating.</health-effects>
  <symptoms>Blurred vision, confusion, drowsiness, dry mouthflushingheadache, nausea, rapid heartbeat, sweating.</symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2009-07-21T20:27:31Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:25:52Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Esomeprazole</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C07324</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>50275</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id>Esomeprazole</stitch-id>
  <drugbank-id>DB00736</drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1</moldb-smiles>
  <moldb-formula>C17H19N3O3S</moldb-formula>
  <moldb-inchi>InChI=1/C17H19N3O3S/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,(H,19,20)/t24-/s2</moldb-inchi>
  <moldb-inchikey>InChIKey=SUBDBMMJDZJVOS-FQKVKQEKNA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">345.416</moldb-average-mass>
  <moldb-mono-mass type="decimal">345.114712179</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>0.6</logp>
  <hmdb-id>HMDB14874</hmdb-id>
  <chembl-id>CHEMBL1201320</chembl-id>
  <chemspider-id>7853936</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;Manne Reddy, &amp;#8220;Amorphous hydrates of esomeprazole magnesium and process for the preparation thereof.&amp;#8221; U.S. Patent US20040167173, issued August 26, 2004.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
