brexpiprazole
| SMILES | O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(CC1)c1cccc2c1ccs2 |
| InChIKey | ZKIAIYBUSXZPLP-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 7 |
| Molecular weight (Da) | 433.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 9.52 | 9.52 | 9.52 | Guide to Pharmacology |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 8.42 | 9.06 | 9.7 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 10.05 | 10.05 | 10.05 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 9.4 | 9.4 | 9.4 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 9.33 | 9.33 | 9.33 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 9.92 | 9.92 | 9.92 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 9.29 | 9.4 | 9.52 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| 5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.0 | 8.0 | Drug Central |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.0 | 8.0 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.43 | 8.43 | 8.43 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| D2 | DRD2 | Human | Dopamine | A | pEC50 | 7.79 | 7.95 | 8.2 | ChEMBL |