Structure

InChI Key MJIHNNLFOKEZEW-UHFFFAOYSA-N
Smiles Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChI
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14F3N3O2S
Molecular Weight 369.37
AlogP 3.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 67.87
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Potassium-transporting ATPase inhibitor INHIBITOR PubMed PubMed DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 95.47-100.47
Entamoeba histolytica
- 346.6 - - -
Giardia intestinalis
- 73.1 - - -
Homo sapiens
- - - 2.5 -75.7-86
Mus musculus
- - - - 57-65
Oryctolagus cuniculus
- 398.11 - - -
Trichomonas vaginalis
- 121.8-121.8 - - -

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

Related Entries

Cross References

Resources Reference
ChEBI 6375
ChEMBL CHEMBL480
DrugBank DB00448
DrugCentral 1547
FDA SRS 0K5C5T2QPG
Human Metabolome Database HMDB0005008
Guide to Pharmacology 7208
KEGG D00355
PharmGKB PA450180
PubChem 3883
SureChEMBL SCHEMBL22365
ZINC ZINC03830986