| Synonyms: | |
| Status: | Approved (1955) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | TZ47U051FI |
| InChI Key | KWTSXDURSIMDCE-QMMMGPOBSA-N |
|---|---|
| Smile | |
| InChI |
|
| 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 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | - | - | 12200 | - | |
|
Ion channel
Ligand-gated ion channel
5HT3 receptor
|
- | - | 4467 | - | - | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Serotonin receptor
|
- | - | 4467 | - | - | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Trace amine receptor
|
14-1200 | - | - | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC06 neurotransmitter transporter family
|
1765-1770 | 16596 | - | 101 | - |
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Glioma | 3 | D005910 | ClinicalTrials |
| Opioid-Related Disorders | 2 | D009293 | ClinicalTrials |
| Schizophrenia | 2 | D012559 | ClinicalTrials |
| Multiple Sclerosis | 2 | D009103 | ClinicalTrials |
| Cocaine-Related Disorders | 2 | D019970 | ClinicalTrials |
| Amphetamine-Related Disorders | 2 | D019969 | ClinicalTrials |
| Stroke | 2 | D020521 | ClinicalTrials |
| Bipolar Disorder | 1 | D001714 | ClinicalTrials |
| Resources | Reference |
|---|---|
| CAS NUMBER | 51-64-9 |
| ChEBI | 4469 |
| ChEMBL | CHEMBL612 |
| DrugBank | DB01576 |
| DrugCentral | 841 |
| EPA CompTox | DTXSID8022907 |
| FDA SRS | TZ47U051FI |
| Human Metabolome Database | HMDB0015516 |
| Guide to Pharmacology | 2147 |
| KEGG | C07884 |
| PDB | 1WE |
| PharmGKB | PA448408 |
| PubChem | 5826 |
| SureChEMBL | SCHEMBL8859 |
| ZINC | ZINC000006021033 |