| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1982) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N05AA02 |
| UNII: | 9G0LAW7ATQ |
Structure
| InChI Key | VRQVVMDWGGWHTJ-CQSZACIVSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C19H24N2OS |
| Molecular Weight | 328.48 |
| AlogP | 4.5 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 15.71 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 23.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| ANTAGONIST | D2-like dopamine receptor antagonist |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | ||
|
Enzyme
Transferase
|
- | - | - | - | 3.504 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -6.67-14.56 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 127000 | - | - | - | |
|
Transporter
|
- | 127000 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Anxiety | 3 | D001007 | ClinicalTrials |
| Dementia | 3 | D003704 | ClinicalTrials |
| Depressive Disorder | 3 | D003866 | ClinicalTrials |
| Schizophrenia | 3 | D012559 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 60-99-1 |
| ChEBI | 6838 |
| ChEMBL | CHEMBL1764 |
| DrugBank | DB01403 |
| DrugCentral | 1752 |
| EPA CompTox | DTXSID1023289 |
| FDA SRS | 9G0LAW7ATQ |
| Human Metabolome Database | HMDB15474 |
| Guide to Pharmacology | 7603 |
| KEGG | C07192 |
| PharmGKB | PA164743234 |
| PubChem | 72287 |
| SureChEMBL | SCHEMBL25462 |
| ZINC | ZINC000000020246 |
CONTENTS