| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | N05AD02 |
| UNII: | R8869Q7R8I |
Structure
| InChI Key | GPMXUUPHFNMNDH-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C22H23F4NO2 |
| Molecular Weight | 409.42 |
| AlogP | 4.79 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 40.54 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 29.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | - | - | 170 | - | |
|
Enzyme
Isomerase
|
- | - | - | 0 | - | |
|
Membrane receptor
|
- | - | - | 1 | - | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 19700 | - | - | - |
Indications
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| ChEBI | 135662 |
| ChEMBL | CHEMBL15023 |
| DrugBank | DB13552 |
| DrugCentral | 2741 |
| EPA CompTox | DTXSID4023703 |
| FDA SRS | R8869Q7R8I |
| PubChem | 5567 |
| SureChEMBL | SCHEMBL120862 |
| ZINC | ZINC000000538505 |
CONTENTS