| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1955) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | CK833KGX7E |
Structure
| InChI Key | KWTSXDURSIMDCE-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H13N |
| Molecular Weight | 135.21 |
| AlogP | 1.58 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 26.02 |
| Molecular species | BASE |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 10.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2A
Cytochrome P450 2A5
|
- | 2850 | - | - | - | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2A
Cytochrome P450 2A6
|
- | 3500 | - | - | - | |
|
Ion channel
Ligand-gated ion channel
5HT3 receptor
|
- | - | 5370-5370 | - | - | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Serotonin receptor
|
- | - | 5370-5370 | 43000-43000 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC06 neurotransmitter transporter family
|
- | 1000 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Cocaine-Related Disorders | 1 | D019970 | ClinicalTrials |
Related Entries
MCS
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 300-62-9 |
| ChEBI | 132233 |
| ChEMBL | CHEMBL405 |
| DrugBank | DB00182 |
| DrugCentral | 195 |
| EPA CompTox | DTXSID4022600 |
| FDA SRS | CK833KGX7E |
| Human Metabolome Database | HMDB0014328 |
| Guide to Pharmacology | 4804 |
| KEGG | C07514 |
| PubChem | 3007 |
| SureChEMBL | SCHEMBL8858 |
CONTENTS