ipsapirone
| SMILES | O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1 |
| InChIKey | TZJUVVIWVWFLCD-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 401.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
| Ligand site mutations | 5-HT1A |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 6.66 | 6.66 | 6.66 | ChEMBL |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.85 | 5.85 | 5.85 | ChEMBL |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 7.06 | 7.06 | 7.06 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.0 | 8.27 | 8.47 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 4.78 | 4.78 | 4.78 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 4.82 | 4.82 | 4.82 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 8.31 | 9.62 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKd | 8.4 | 8.4 | 8.4 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.91 | 6.26 | 6.96 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.89 | 8.08 | 9.64 | PDSP Ki database |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.1 | 5.48 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.6 | 8.7 | 8.8 | Guide to Pharmacology |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.15 | 5.15 | 5.15 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.34 | 7.34 | 7.34 | ChEMBL |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.07 | 5.36 | 5.78 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.26 | 8.26 | 8.26 | PDSP Ki database |
| 5-HT2A | 5HT2A | Bovine | 5-Hydroxytryptamine | A | pKi | 5.2 | 5.2 | 5.2 | PDSP Ki database |
| 5-HT1A | 5HT1A | Mouse | 5-Hydroxytryptamine | A | pKi | 7.92 | 7.92 | 7.92 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1D | 5HT1D | Rat | 5-Hydroxytryptamine | A | pKi | 5.82 | 5.89 | 5.96 | PDSP Ki database |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.04 | 5.31 | PDSP Ki database |
| 5-HT1B | F1MGM3 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |
| D1 | DRD1 | Bovine | Dopamine | A | pIC50 | 4.92 | 4.92 | 4.92 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 4.3 | 4.39 | 4.58 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 7.46 | 7.67 | 8.09 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pEC50 | 7.17 | 7.17 | 7.17 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pIC50 | 5.75 | 5.75 | 5.75 | ChEMBL |
| 5-HT2A | 5HT2A | Bovine | 5-Hydroxytryptamine | A | pIC50 | 5.12 | 5.12 | 5.12 | ChEMBL |
| α2A | ADA2A | Bovine | Adrenoceptors | A | pIC50 | 5.55 | 5.55 | 5.55 | ChEMBL |
| D2 | DRD2 | Rat | Dopamine | A | pIC50 | 5.54 | 5.54 | 5.54 | ChEMBL |