| Synonyms: | |
| Status: | Approved (1993) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N06AX16 |
| UNII: | GRZ5RCB1QG |
Structure
| InChI Key | PNVNVHUZROJLTJ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H27NO2 |
| Molecular Weight | 277.41 |
| AlogP | 3.04 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 32.7 |
| Molecular species | BASE |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 20.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 3.280 | - | EST |
| Atmospheric OH Rate Constant | 1.28E-10 | cm3/molecule-sec | EST |
Pharmacology
| Primary Target | |
|---|---|
| NET | |
| SERT |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | - | - | - | 0 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Adrenergic receptor
|
- | 90-140 | - | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC06 neurotransmitter transporter family
|
- | 149-7943 | 1060 | 11-113 | 56-92 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Depressive Disorder | 4 | D003866 | ClinicalTrials |
| Depressive Disorder, Major | 2 | D003865 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 93413-69-5 |
| ChEBI | 9943 |
| ChEMBL | CHEMBL637 |
| DrugBank | DB00285 |
| DrugCentral | 2813 |
| EPA CompTox | DTXSID6023737 |
| FDA SRS | GRZ5RCB1QG |
| Human Metabolome Database | HMDB0005016 |
| Guide to Pharmacology | 7321 |
| KEGG | C07187 |
| PharmGKB | PA451866 |
| PubChem | 5656 |
| SureChEMBL | SCHEMBL35154 |
CONTENTS