| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1959) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | C03AA03 |
| UNII: | 0J48LPH2TH |
Structure
| InChI Key | JZUFKLXOESDKRF-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C7H8ClN3O4S2 |
| Molecular Weight | 297.75 |
| AlogP | -0.35 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 118.36 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 17.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | -0.07 | - | EXP |
| pKa Dissociation Constant | 7.9 | - | EXP |
| Henry's Law Constant | 4.39E-12 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 8.22E-11 | cm3/molecule-sec | EST |
| Melting Point | 274 | deg C | EXP |
| Water Solubility | 722 | mg/L | EXP |
| Vapor Pressure | 1.32E-09 | mm Hg | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Lyase
|
- | - | - | 290-290 | - | |
|
Enzyme
|
- | - | - | 290-290 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 69 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Renal Insufficiency, Chronic | 4 | D051436 | ClinicalTrials |
| Essential Hypertension | 3 | D000075222 | ClinicalTrials |
| Diabetes Mellitus, Type 2 | 3 | D003924 | ClinicalTrials |
| Hypercholesterolemia | 3 | D006937 | ClinicalTrials |
| Coronary Disease | 3 | D003327 | ClinicalTrials |
| Death, Sudden, Cardiac | 3 | D016757 | ClinicalTrials |
| Atherosclerosis | 3 | D050197 | ClinicalTrials |
| Pre-Eclampsia | 3 | D011225 | ClinicalTrials |
| Kidney Calculi | 3 | D007669 | ClinicalTrials |
| Kidney Diseases | 2 | D007674 | ClinicalTrials |
| Lecithin Cholesterol Acyltransferase Deficiency | 1 | D007863 | ClinicalTrials |
| Diabetes Mellitus | 1 | D003920 | ClinicalTrials |
| Metabolic Syndrome | 0 | D024821 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Side Effects from Label
Side Effects (PT)
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 58-93-5 |
| ChEBI | 5778 |
| ChEMBL | CHEMBL435 |
| DrugBank | DB00999 |
| DrugCentral | 1385 |
| EPA CompTox | DTXSID2020713 |
| FDA SRS | 0J48LPH2TH |
| Human Metabolome Database | HMDB0001928 |
| Guide to Pharmacology | 4836 |
| KEGG | C07041 |
| PDB | HCZ |
| PharmGKB | PA449899 |
| PubChem | 3639 |
| SureChEMBL | SCHEMBL9349 |
| ZINC | ZINC000000896569 |
CONTENTS