| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1984) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | A10BB07 |
| UNII: | X7WDT95N5C |
Structure
| InChI Key | ZJJXGWJIGJFDTL-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C21H27N5O4S |
| Molecular Weight | 445.55 |
| AlogP | 2.08 |
| Hydrogen Bond Acceptor | 6.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 7.0 |
| Polar Surface Area | 130.15 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 31.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | 7447 | - | - | - | |
|
Enzyme
Hydrolase
|
- | - | - | - | 13 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 1 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Atherosclerosis | 3 | D050197 | ClinicalTrials |
| Renal Insufficiency, Chronic | 3 | D051436 | ClinicalTrials |
Related Entries
Side Effects from Label
Side Effects (PT)
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 29094-61-9 |
| ChEBI | 5384 |
| ChEMBL | CHEMBL1073 |
| DrugBank | DB01067 |
| DrugCentral | 1301 |
| EPA CompTox | DTXSID0040676 |
| FDA SRS | X7WDT95N5C |
| Human Metabolome Database | HMDB0015200 |
| Guide to Pharmacology | 6821 |
| PharmGKB | PA449762 |
| PubChem | 3478 |
| SureChEMBL | SCHEMBL17094 |
| ZINC | ZINC000000537795 |
CONTENTS