| Synonyms: | |
| Status: | Approved (2018) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N07BC04 |
| UNII: | UI82K0T627 |
Structure
| InChI Key | KSMAGQUYOIHWFS-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C11H12Cl2N2O |
| Molecular Weight | 259.14 |
| AlogP | 2.76 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 33.62 |
| Molecular species | BASE |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 16.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Adrenergic receptor
|
1 | 3 | - | 4 | - | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Serotonin receptor
|
- | - | - | 126 | - | |
|
Other cytosolic protein
|
- | - | - | 6 | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Opioid-Related Disorders | 3 | D009293 | ClinicalTrials |
| Marijuana Abuse | 2 | D002189 | ClinicalTrials |
| Cocaine-Related Disorders | 1 | D019970 | ClinicalTrials |
| Heroin Dependence | 1 | D006556 | ClinicalTrials |
| Liver Failure | 1 | D017093 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 31036-80-3 |
| ChEBI | 51368 |
| ChEMBL | CHEMBL17860 |
| DrugBank | DB04948 |
| DrugCentral | 1593 |
| EPA CompTox | DTXSID7023221 |
| FDA SRS | UI82K0T627 |
| Human Metabolome Database | HMDB0015606 |
| Guide to Pharmacology | 9868 |
| PharmGKB | PA164744510 |
| PubChem | 30668 |
| SureChEMBL | SCHEMBL48960 |
CONTENTS