| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1965) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N05BA04 |
| UNII: | 6GOW6DWN2A |
Structure
| InChI Key | ADIMAYPTOBDMTL-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C15H11ClN2O2 |
| Molecular Weight | 286.72 |
| AlogP | 2.45 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 61.69 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 20.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 2.24 | - | EXP |
| Henry's Law Constant | 5.53E-10 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 1.39E-11 | cm3/molecule-sec | EST |
| Melting Point | 205-206 | deg C | EXP |
| Water Solubility | 179 | mg/L | EST |
| Vapor Pressure | 3.76E-12 | mm Hg | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Secreted protein
|
- | - | 69183 | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Dementia | 3 | D003704 | ClinicalTrials |
| Depressive Disorder | 3 | D003866 | ClinicalTrials |
| Schizophrenia | 3 | D012559 | ClinicalTrials |
| HIV Infections | 1 | D015658 | ClinicalTrials |
| Tobacco Use Disorder | 1 | D014029 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Adverse Reactions
System Organ Classification (SOC)
Environmental Impact
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 604-75-1 |
| ChEBI | 7823 |
| ChEMBL | CHEMBL568 |
| DrugBank | DB00842 |
| DrugCentral | 2015 |
| EPA CompTox | DTXSID1021087 |
| FDA SRS | 6GOW6DWN2A |
| Human Metabolome Database | HMDB0060975 |
| Guide to Pharmacology | 7253 |
| KEGG | C07359 |
| PharmGKB | PA450731 |
| PubChem | 4616 |
| SureChEMBL | SCHEMBL27435 |
| ZINC | ZINC00509440 |
CONTENTS