| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N05CF01 |
| UNII: | 03A5ORL08Q |
Structure
| InChI Key | GBBSUAFBMRNDJC-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H17ClN6O3 |
| Molecular Weight | 388.82 |
| AlogP | 1.57 |
| Hydrogen Bond Acceptor | 7.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 91.76 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 27.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 1.540 | - | EST |
| Atmospheric OH Rate Constant | 1.34E-10 | cm3/molecule-sec | EST |
| Melting Point | 178 | deg C | EXP |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | ||
|
Ion channel
Ligand-gated ion channel
GABA-A receptor
|
- | 29 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Depressive Disorder | 3 | D003866 | ClinicalTrials |
| Anxiety | 3 | D001007 | ClinicalTrials |
| Sleep Apnea, Obstructive | 3 | D020181 | ClinicalTrials |
| Schizophrenia | 3 | D012559 | ClinicalTrials |
| Dementia | 3 | D003704 | ClinicalTrials |
| Sleep Initiation and Maintenance Disorders | 3 | D007319 | ClinicalTrials |
| Depressive Disorder, Major | 1 | D003865 | ClinicalTrials |
| Alcohol Drinking | 1 | D000428 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 43200-80-2 |
| ChEBI | 32315 |
| ChEMBL | CHEMBL135400 |
| DrugBank | DB01198 |
| DrugCentral | 2873 |
| EPA CompTox | DTXSID4041155 |
| FDA SRS | 03A5ORL08Q |
| Human Metabolome Database | HMDB0015329 |
| Guide to Pharmacology | 7430 |
| PharmGKB | PA10236 |
| PubChem | 5735 |
| SureChEMBL | SCHEMBL44419 |
CONTENTS