Molecule Details
| InChIKey | KFQYTPMOWPVWEJ-INIZCTEOSA-N |
|---|---|
| Compound Name | Rotigotine |
| Canonical SMILES | CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.63 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB05271 |
|---|---|
| Drug Name | Rotigotine |
| CAS Number | 99755-59-6 |
| Groups | approved investigational |
| ATC Codes | N04BC09 |
| Description | Rotigotine (Neupro) is a non-ergoline dopamine agonist indicated for the treatment of Parkinson's disease (PD) and restless legs syndrome (RLS) in Europe and the United States. It is formulated as a once-daily transdermal patch which provides a slow and constant supply of the drug over the course of... |
Categories: Agents that produce hypertension Anti-Parkinson Agents (Dopamine Agonist) Anti-Parkinson Drugs Antidepressive Agents Central Nervous System Depressants Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 Inhibitors (weak) Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (weak) Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Dopamine Agents Dopamine Agonists Hypotensive Agents Naphthalenes Nervous System Neurotransmitter Agents Nonergot-derivative Dopamine Receptor Agonists Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 5-HT1 Receptor Agonists Serotonin Agents Serotonin Receptor Agonists Sulfur Compounds
Cross-references: BindingDB: 50123626 ChEBI: 135351 CHEMBL1303 ChemSpider: 53406 Drugs Product Database (DPD): 12548 Guide to Pharmacology: 941 IUPHAR: 941 D05768 PDB: R5F PharmGKB: PA166165149 PubChem:59227 PubChem:99443232 RxCUI: 616739 Wikipedia: Rotigotine ZINC: ZINC000000004028
Target Activities (3)
DrugBank Target Actions (11)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P10635 | CYP2D6 | Cytochrome P450 2D6 | inhibitor | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | agonist | targets |
| P14416 | DRD2 | D(2) dopamine receptor | agonist | targets |
| P21728 | DRD1 | D(1A) dopamine receptor | agonist | targets |
| P21917 | DRD4 | D(4) dopamine receptor | agonist | targets |
| P21918 | DRD5 | D(1B) dopamine receptor | agonist | targets |
| P35462 | DRD3 | D(3) dopamine receptor | agonist | targets |
| P18089 | ADRA2B | Alpha-2B adrenergic receptor | antagonist | targets |