Structure

InChI Key ROGSHYHKHPCCJW-WLHGVMLRSA-N
Smile CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20FN3O6S
Molecular Weight 461.47
AlogP 2.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.99
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Potassium-transporting ATPase inhibitor PMDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastroesophageal Reflux 3 D005764 ClinicalTrials
Duodenal Ulcer 3 D004381 ClinicalTrials
Stomach Ulcer 3 D013276 ClinicalTrials
Helicobacter Infections 3 D016481 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2064032
FDA SRS 4QW3X4AMLB
PubChem 45375887
SureChEMBL SCHEMBL194394