rotigotine
| SMILES | CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1 |
| InChIKey | KFQYTPMOWPVWEJ-INIZCTEOSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 315.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.2 | 8.2 | 9.2 | Guide to Pharmacology |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.7 | 8.1 | 9.5 | Guide to Pharmacology |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.0 | 6.9 | 7.8 | Guide to Pharmacology |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 6.9 | 6.9 | 6.9 | Guide to Pharmacology |
| α2B | ADA2B | Rat | Adrenoceptors | A | pKi | 6.8 | 7.65 | 8.08 | ChEMBL |
| α2A | ADA2A | Rat | Adrenoceptors | A | pKi | 6.07 | 8.3 | 9.41 | ChEMBL |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 4.2 | 4.3 | 4.4 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 5.99 | 5.99 | 5.99 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.42 | 7.71 | 8.21 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKd | 6.59 | 6.59 | 6.59 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 6.82 | 6.82 | 6.82 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.8 | 7.42 | 8.03 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.22 | 6.22 | 6.22 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.07 | 7.66 | 8.42 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.51 | 5.51 | 5.51 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.51 | 7.3 | 8.14 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α2A | ADA2A | Pig | Adrenoceptors | A | pKi | 7.07 | 7.07 | 7.07 | PDSP Ki database |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.5 | 6.7 | 6.9 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.21 | 7.37 | 7.5 | PDSP Ki database |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.3 | 6.79 | 7.2 | PDSP Ki database |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 7.0 | 7.0 | 7.0 | PDSP Ki database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.5 | 6.5 | 6.5 | PDSP Ki database |
| α2A | ADA2A | Rat | Adrenoceptors | A | pKi | 7.6 | 7.6 | 7.6 | PDSP Ki database |
| α2A | ADA2A | Mouse | Adrenoceptors | A | pKi | 7.21 | 7.3 | 7.39 | PDSP Ki database |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKd | 8.18 | 8.18 | 8.18 | Drug Central |
| α2A | ADA2A | Rat | Adrenoceptors | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 8.36 | 8.36 | 8.36 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.49 | 5.49 | 5.49 | ChEMBL |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 6.01 | 6.15 | 6.29 | ChEMBL |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 6.5 | 6.5 | 6.5 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| α2B | ADA2B | Rat | Adrenoceptors | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pEC50 | 7.05 | 7.05 | 7.05 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 5.73 | 5.73 | 5.73 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pEC50 | 5.93 | 6.36 | 6.78 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 7.08 | 7.08 | 7.08 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 6.43 | 6.43 | 6.43 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.6 | 4.65 | 4.7 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pEC50 | 7.24 | 7.25 | 7.26 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pEC50 | 7.52 | 7.79 | 8.09 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.55 | 6.55 | 6.55 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.27 | 5.27 | 5.27 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.8 | 4.8 | 4.8 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pEC50 | 8.17 | 8.17 | 8.17 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.28 | 8.28 | 8.28 | Drug Central |
| α2A | ADA2A | Bovine | Adrenoceptors | A | pIC50 | 8.06 | 8.06 | 8.06 | Drug Central |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pEC50 | 8.15 | 8.15 | 8.15 | Drug Central |
| α2A | ADA2A | Bovine | Adrenoceptors | A | pIC50 | 8.7 | 8.7 | 8.7 | ChEMBL |