| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1961) |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | V04CD01 |
| UNII: | ZS9KD92H6V |
Structure
| InChI Key | FJLBFSROUSIWMA-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C14H14N2O |
| Molecular Weight | 226.28 |
| AlogP | 2.64 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 42.85 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 17.0 |
Pharmacology
| Primary Target | |
|---|---|
| CYP11B1 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 11
Cytochrome P450 family 11B
Cytochrome P450 11B1
|
- | 15-46 | - | 580 | 68-70 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 11
Cytochrome P450 family 11B
Cytochrome P450 11B2
|
- | 42-208 | - | - | 79-95 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 17
Cytochrome P450 family 17A
Cytochrome P450 17A1
|
- | - | - | - | 0-3 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 19
Cytochrome P450 family 19A
Cytochrome P450 19A1
|
- | 0 | - | - | 0-0 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | 4932 | - | - | - | |
|
Enzyme
Oxidoreductase
|
- | - | - | - | 54-70 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Cushing Syndrome | 3 | D003480 | ClinicalTrials |
| Depressive Disorder | 3 | D003866 | ClinicalTrials |
| Depressive Disorder, Major | 2 | D003865 | ClinicalTrials |
| Cocaine-Related Disorders | 1 | D019970 | ClinicalTrials |
| Tobacco Use Disorder | 1 | D014029 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 54-36-4 |
| ChEBI | 44241 |
| ChEMBL | CHEMBL934 |
| DrugBank | DB01011 |
| DrugCentral | 1791 |
| EPA CompTox | DTXSID1023314 |
| FDA SRS | ZS9KD92H6V |
| Human Metabolome Database | HMDB0015146 |
| Guide to Pharmacology | 5224 |
| KEGG | C07205 |
| PDB | MYT |
| PharmGKB | PA450486 |
| PubChem | 4174 |
| SureChEMBL | SCHEMBL637432 |
| ZINC | ZINC000000001728 |
CONTENTS