Trade Names: | |
Synonyms: | |
Status: | Approved (1966) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | C03CA01 |
UNII: | 7LXU5N7ZO5 |
InChI Key | ZZUFCTLCJUWOSV-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C12H11ClN2O5S |
Molecular Weight | 330.75 |
AlogP | 1.89 |
Hydrogen Bond Acceptor | 5.0 |
Hydrogen Bond Donor | 3.0 |
Number of Rotational Bond | 5.0 |
Polar Surface Area | 122.63 |
Molecular species | ACID |
Aromatic Rings | 2.0 |
Heavy Atoms | 21.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 2.03 | - | EXP |
Henry's Law Constant | 3.94E-16 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 1.12E-10 | cm3/molecule-sec | EST |
Melting Point | 295 | deg C | EXP |
Water Solubility | 73.1 | mg/L | EXP |
Vapor Pressure | 3.23E-10 | mm Hg | EST |
Primary Target | |
---|---|
Kidney-specific Na-K-Cl symporter |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Lyase
|
- | - | - | 245 | - | |
Enzyme
Oxidoreductase
|
- | 3760 | - | - | 21 | |
Enzyme
Transferase
|
- | 12700 | - | - | - | |
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Carboxylic acid receptor
Kynurenic acid receptor
|
6200-11200 | - | - | 3270 | - | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 22-90 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - | 12 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC47 family of multidrug and toxin extrusion transporters
|
- | - | - | - | 7 | |
Unclassified protein
|
- | 53460 | - | 2285 | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Heart Failure | 4 | D006333 | ClinicalTrials |
Lung Diseases | 3 | D008171 | ClinicalTrials |
Coronary Disease | 3 | D003327 | ClinicalTrials |
Renal Insufficiency | 3 | D051437 | ClinicalTrials |
Warts | 3 | D014860 | ClinicalTrials |
Myocardial Infarction | 3 | D009203 | ClinicalTrials |
Atherosclerosis | 3 | D050197 | ClinicalTrials |
Tachypnea | 3 | D059246 | ClinicalTrials |
Hypercholesterolemia | 3 | D006937 | ClinicalTrials |
Pre-Eclampsia | 3 | D011225 | ClinicalTrials |
Pulmonary Embolism | 3 | D011655 | ClinicalTrials |
Bronchiolitis | 3 | D001988 | ClinicalTrials |
Diabetes Mellitus, Type 2 | 3 | D003924 | ClinicalTrials |
Essential Hypertension | 3 | D000075222 | ClinicalTrials |
Kidney Diseases | 3 | D007674 | ClinicalTrials |
Renal Insufficiency, Chronic | 2 | D051436 | ClinicalTrials |
Keratosis, Actinic | 2 | D055623 | ClinicalTrials |
Acute Kidney Injury | 2 | D058186 | ClinicalTrials |
Bronchopulmonary Dysplasia | 2 | D001997 | ClinicalTrials |
Hypertension, Pregnancy-Induced | 2 | D046110 | ClinicalTrials |
Acute Lung Injury | 2 | D055371 | ClinicalTrials |
Nasal Polyps | 2 | D009298 | ClinicalTrials |
Neoplasms | 2 | D009369 | ClinicalTrials |
Dyspnea | 1 | D004417 | ClinicalTrials |
Diabetes Mellitus | 1 | D003920 | ClinicalTrials |
Leukemia | 1 | D007938 | ClinicalTrials |
Schizophrenia | 1 | D012559 | ClinicalTrials |
Edema | 1 | D004487 | ClinicalTrials |
Leukemia, Myeloid, Acute | 1 | D015470 | ClinicalTrials |
Premature Birth | 0 | D047928 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 54-31-9 |
ChEBI | 47426 |
ChEMBL | CHEMBL35 |
DrugBank | DB00695 |
DrugCentral | 1258 |
EPA CompTox | DTXSID6020648 |
FDA SRS | 7LXU5N7ZO5 |
Human Metabolome Database | HMDB0001933 |
Guide to Pharmacology | 4839 |
KEGG | C07017 |
PDB | FUN |
PharmGKB | PA449719 |
PubChem | 3440 |
SureChEMBL | SCHEMBL9811 |
ZINC | ZINC000000035804 |