| Synonyms: | |
| Status: | Approved (1992) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N05CF02 |
| UNII: | 7K383OQI23 |
Structure
| InChI Key | ZAFYATHCZYHLPB-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C19H21N3O |
| Molecular Weight | 307.4 |
| AlogP | 3.25 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 37.61 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 23.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 3.850 | - | EST |
| pKa Dissociation Constant | 6.2 | - | EXP |
| Atmospheric OH Rate Constant | 1.46E-10 | cm3/molecule-sec | EST |
| Melting Point | 196 | deg C | EXP |
Pharmacology
| Primary Target | |
|---|---|
| GABAA receptor α1 subunit |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Transferase
|
- | - | - | - | 4.533 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -17.28-6.5 | |
|
Ion channel
Ligand-gated ion channel
GABA-A receptor
|
191-198 | 14-130 | - | 19-50 | 35-35 | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 37153.52 | - | - | - | |
|
Membrane receptor
|
- | 4700 | - | - | - | |
|
Secreted protein
|
- | - | 63000 | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 177.44 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Depressive Disorder | 3 | D003866 | ClinicalTrials |
| Sleep Initiation and Maintenance Disorders | 3 | D007319 | ClinicalTrials |
| Schizophrenia | 3 | D012559 | ClinicalTrials |
| Dementia | 3 | D003704 | ClinicalTrials |
| Attention Deficit Disorder with Hyperactivity | 3 | D001289 | ClinicalTrials |
| Sleep Wake Disorders | 3 | D012893 | ClinicalTrials |
| Anxiety | 3 | D001007 | ClinicalTrials |
| Parkinson Disease | 2 | D010300 | ClinicalTrials |
| Autistic Disorder | 2 | D001321 | ClinicalTrials |
| Substance-Related Disorders | 2 | D019966 | ClinicalTrials |
| Marijuana Abuse | 1 | D002189 | ClinicalTrials |
| Obesity | 1 | D009765 | ClinicalTrials |
| Prostatic Neoplasms | 1 | D011471 | ClinicalTrials |
| Dystonic Disorders | 1 | D020821 | ClinicalTrials |
| Low Back Pain | 1 | D017116 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 82626-48-0 |
| ChEBI | 10125 |
| ChEMBL | CHEMBL911 |
| DrugBank | DB00425 |
| DrugCentral | 2870 |
| EPA CompTox | DTXSID7045946 |
| FDA SRS | 7K383OQI23 |
| Human Metabolome Database | HMDB05023 |
| Guide to Pharmacology | 4362 |
| KEGG | C07219 |
| PDB | R5R |
| PharmGKB | PA451976 |
| PubChem | 5732 |
| SureChEMBL | SCHEMBL80516 |
| ZINC | ZINC000000003876 |
CONTENTS