Structure

InChI Key KWORUUGOSLYAGD-UHFFFAOYSA-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

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

Pharmacology

Mechanism of Action Action Reference
Potassium-transporting ATPase inhibitor INHIBITOR FDA PubMed PubMed PubMed

Target Conservation

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
ChEBI 94401
ChEMBL CHEMBL1567328
FDA SRS 426QFE7XLK
SureChEMBL SCHEMBL722792