| Synonyms: | |
| Status: | Approved (1954) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | 1NHL2J4X8K |
Structure
| InChI Key | GIJXKZJWITVLHI-PMOLBWCYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C21H25NO |
| Molecular Weight | 307.44 |
| AlogP | 4.42 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 12.47 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 23.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Acetylcholine receptor
|
- | 20 | - | 1-1 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC06 neurotransmitter transporter family
|
- | 118-403 | - | 8-237 | 17 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Cocaine-Related Disorders | 2 | D019970 | ClinicalTrials |
| Temporomandibular Joint Disorders | 2 | D013705 | ClinicalTrials |
| Sciatica | 2 | D012585 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 86-13-5 |
| ChEBI | 3048 |
| ChEMBL | CHEMBL1201203 |
| DrugBank | DB00245 |
| DrugCentral | 333 |
| EPA CompTox | DTXSID9022659 |
| FDA SRS | 1NHL2J4X8K |
| Human Metabolome Database | HMDB0014390 |
| Guide to Pharmacology | 7601 |
| PDB | CXQ |
| SureChEMBL | SCHEMBL35388 |
| ZINC | ZINC000100036536 |
CONTENTS