| Synonyms: | |
| Status: | Approved (2002) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N02CC06 |
| UNII: | 22QOO9B8KI |
Structure
| InChI Key | PWVXXGRKLHYWKM-LJQANCHMSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C22H26N2O2S |
| Molecular Weight | 382.53 |
| AlogP | 3.82 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 53.17 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 27.0 |
Pharmacology
| Primary Target | |
|---|---|
| 5-HT1B receptor | |
| 5-HT1D receptor | |
| 5-HT1F receptor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 0 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Migraine Disorders | 4 | D008881 | ClinicalTrials |
| Migraine without Aura | 3 | D020326 | ClinicalTrials |
| Migraine with Aura | 3 | D020325 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 143322-58-1 |
| ChEBI | 50922 |
| ChEMBL | CHEMBL1510 |
| DrugBank | DB00216 |
| DrugCentral | 995 |
| EPA CompTox | DTXSID9046861 |
| FDA SRS | 22QOO9B8KI |
| Human Metabolome Database | HMDB0014361 |
| Guide to Pharmacology | 40 |
| PharmGKB | PA134687947 |
| PubChem | 77993 |
| SureChEMBL | SCHEMBL26719 |
| ZINC | ZINC000003823475 |
CONTENTS