| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | R06AD07 |
| UNII: | Y463242LY2 |
Structure
| InChI Key | FXKSIMKLXMWGEF-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C20H22N2S |
| Molecular Weight | 322.48 |
| AlogP | 4.63 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 6.48 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 23.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| ANTAGONIST | Histamine H1 receptor antagonist |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 21800 | - | - | - | |
|
Enzyme
Transferase
|
- | - | - | - | 28.52 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -4.74-16.13 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Histamine receptor
|
- | - | - | 1-10 | - |
Indications
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| ChEBI | 31821 |
| ChEMBL | CHEMBL73451 |
| DrugBank | DB01071 |
| DrugCentral | 1707 |
| EPA CompTox | DTXSID8023262 |
| FDA SRS | Y463242LY2 |
| Human Metabolome Database | HMDB15204 |
| KEGG | C12755 |
| PharmGKB | PA164748010 |
| PubChem | 4066 |
| SureChEMBL | SCHEMBL18207 |
CONTENTS