| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1992) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | D01AE15 |
| UNII: | G7RIW8S0XP |
Structure
| InChI Key | DOMXUEMWDBAQBQ-WEVVVXLNSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C21H25N |
| Molecular Weight | 291.44 |
| AlogP | 4.88 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 3.24 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 22.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Squalene monooxygenase inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | 200 | - | - | - | |
|
Enzyme
Oxidoreductase
|
- | 6000 | - | 30 | - | |
|
Enzyme
Transferase
|
- | - | - | - | 16.51-32.37 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -1.84-1.31 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Adrenergic receptor
|
- | 5702.9 | - | 2138.6 | - | |
|
Membrane receptor
|
- | 560.2 | - | 2138.6 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC06 neurotransmitter transporter family
|
- | 4129.5 | - | 4095.4 | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Onychomycosis | 4 | D014009 | ClinicalTrials |
| Tinea Pedis | 3 | D014008 | ClinicalTrials |
| Crohn Disease | 2 | D003424 | ClinicalTrials |
| Colitis, Ulcerative | 2 | D003093 | ClinicalTrials |
| Hepatitis B, Chronic | 1 | D019694 | ClinicalTrials |
| Mycoses | 1 | D009181 | ClinicalTrials |
Related Entries
Scaffolds
Side Effects from Label
Side Effects (PT)
Adverse Reactions
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 91161-71-6 |
| ChEBI | 9448 |
| ChEMBL | CHEMBL822 |
| DrugBank | DB00857 |
| DrugCentral | 2597 |
| EPA CompTox | DTXSID2023640 |
| FDA SRS | G7RIW8S0XP |
| Human Metabolome Database | HMDB0014995 |
| KEGG | C08079 |
| PharmGKB | PA451614 |
| PubChem | 1549008 |
| SureChEMBL | SCHEMBL36794 |
| ZINC | ZINC000001530981 |
CONTENTS