| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1983) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | C03BA11 |
| UNII: | F089I0511L |
| InChI Key | NDDAHWYSQHTHNT-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C16H16ClN3O3S |
| Molecular Weight | 365.84 |
| AlogP | 2.08 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 92.5 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 24.0 |
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Thiazide-sensitive sodium-chloride cotransporter inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | 0.1607 | |
|
Enzyme
Lyase
|
- | - | 3.77-1420 | 0.23-0.23 | - | |
|
Enzyme
Oxidoreductase
|
- | 2918 | - | - | - | |
|
Enzyme
Transferase
|
- | - | - | - | 0.586 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -3-1.14 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 80.06 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 144700 | - | - | - |
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Diabetes Mellitus, Type 2 | 3 | D003924 | ClinicalTrials |
| Essential Hypertension | 3 | D000075222 | ClinicalTrials |
| Multiple Sclerosis, Chronic Progressive | 2 | D020528 | ClinicalTrials |
| Resources | Reference |
|---|---|
| CAS NUMBER | 26807-65-8 |
| ChEBI | 5893 |
| ChEMBL | CHEMBL406 |
| DrugBank | DB00808 |
| DrugCentral | 1433 |
| EPA CompTox | DTXSID7044633 |
| FDA SRS | F089I0511L |
| Human Metabolome Database | HMDB14946 |
| Guide to Pharmacology | 7203 |
| KEGG | D00345 |
| PDB | BL1 |
| PharmGKB | PA449975 |
| PubChem | 3702 |
| SureChEMBL | SCHEMBL41303 |
| ZINC | ZINC00643114 |