Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C03AA09
UNII P71U09G5BW
EPA CompTox DTXSID3022871

Structure

InChI Key BOCUKUHCLICSIY-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChI
InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16ClN3O4S2
Molecular Weight 389.89
AlogP 1.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 118.36
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Thiazide-sensitive sodium-chloride cotransporter inhibitor INHIBITOR DOI
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 37.9

Related Entries

Cross References

Resources Reference
ChEBI 31448
ChEMBL CHEMBL61593
DrugBank DB00606
DrugCentral 761
FDA SRS P71U09G5BW
Human Metabolome Database HMDB0014744
Guide to Pharmacology 4167
KEGG C12685
PharmGKB PA449168
PubChem 2910
SureChEMBL SCHEMBL121096