| Synonyms: | |
| Status: | Approved (2000) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | A03AE01 |
| UNII: | 13Z9HTH115 |
Structure
| InChI Key | JSWZEAMFRNKZNL-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H18N4O |
| Molecular Weight | 294.36 |
| AlogP | 2.41 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 53.92 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 22.0 |
Pharmacology
| Primary Target | |
|---|---|
| 5-HT3A |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | 600-600 | - | - | - | |
|
Ion channel
Ligand-gated ion channel
5HT3 receptor
|
- | - | - | 1-1 | - | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 2300-3236 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Irritable Bowel Syndrome | 3 | D043183 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 122852-42-0 |
| ChEBI | 253342 |
| ChEMBL | CHEMBL1110 |
| DrugBank | DB00969 |
| DrugCentral | 129 |
| EPA CompTox | DTXSID6044278 |
| FDA SRS | 13Z9HTH115 |
| Human Metabolome Database | HMDB0015104 |
| Guide to Pharmacology | 2296 |
| PDB | S7Y |
| PharmGKB | PA164745502 |
| PubChem | 2099 |
| SureChEMBL | SCHEMBL631 |
| ZINC | ZINC000013537284 |
CONTENTS