Structure

InChI Key SUBDBMMJDZJVOS-UHFFFAOYSA-N
Smiles COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChI
InChI=1S/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O3S
Molecular Weight 345.42
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
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

Related Entries

Cross References

Resources Reference
ChEBI 77260
ChEMBL CHEMBL1503
DrugBank DB00338
DrugCentral 1990
FDA SRS KG60484QX9
Human Metabolome Database HMDB0001913
Guide to Pharmacology 4279
KEGG C07324
PharmGKB PA450704
PubChem 4594
SureChEMBL SCHEMBL1191