| Synonyms | |
| Status | |
| Molecule Category | Free-form |
| ATC | N05AB06 |
| UNII | 214IZI85K3 |
| EPA CompTox | DTXSID1046928 |
| InChI Key | ZEWQUBUPAILYHI-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C21H24F3N3S |
| Molecular Weight | 407.51 |
| AlogP | 4.95 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 9.72 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 28.0 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Isomerase
|
- | - | - | 8-500 | - | |
|
Ion channel
Voltage-gated ion channel
Voltage-gated sodium channel
|
- | - | - | - | 79.8 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Adrenergic receptor
|
- | 350 | - | 29.3 | - | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Dopamine receptor
|
- | 16 | 0.5322 | 2.2 | 73-81 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Serotonin receptor
|
- | - | 1.043 | 5.2-411 | - | |
|
Membrane receptor
|
- | 16 | 0.5322 | 5.2-411 | 73-81 | |
|
Transcription factor
Nuclear receptor
Nuclear hormone receptor subfamily 3
Nuclear hormone receptor subfamily 3 group C
Nuclear hormone receptor subfamily 3 group C member 4
|
- | - | - | - | 2.8 | |
|
Unclassified protein
|
- | 700 | - | 3.9 | - |
| Resources | Reference |
|---|---|
| ChEBI | 45951 |
| ChEMBL | CHEMBL422 |
| DrugBank | DB00831 |
| DrugCentral | 2740 |
| FDA SRS | 214IZI85K3 |
| Human Metabolome Database | HMDB0014969 |
| Guide to Pharmacology | 214 |
| KEGG | C07168 |
| PDB | TFP |
| PharmGKB | PA451771 |
| PubChem | 5566 |
| SureChEMBL | SCHEMBL24866 |
| ZINC | ZINC000019418959 |