ESOMEPRAZOLE SODIUM


Trade Names	ESOMEPRAZOLE SODIUM NEXIUM IV
Synonyms	Esomeprazole (as sodium) Esomeprazole sodium H199/18 SODIUM Nexium Nexium iv
Status
Molecule Category	Salt-form
UNII	L2C9GWQ43H
Parent Compound:	ESOMEPRAZOLE


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

Structure


InChI Key	RYXPMWYHEBGTRV-JIDHJSLPSA-N
Smiles	COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]
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/t24-;/m0./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H18N3NaO3S
Molecular Weight	367.41
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

Cross References

Resources	Reference
ChEMBL	CHEMBL1200470
FDA SRS	L2C9GWQ43H
PubChem	23674541

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).

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).