SR 46349B
| SMILES | CN(C)CCONC(=CC=C1C=CC(=O)C=C1)C2=CC=CC=C2F.CN(C)CCONC(=CC=C1C=CC(=O)C=C1)C2=CC=CC=C2F.C(=CC(=O)O)C(=O)O |
| InChIKey | UCLIFEBROADCQW-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 10 |
| Hydrogen bond donors | 4 |
| Rotatable bonds | 16 |
| Molecular weight (Da) | 772.3 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.3 | 5.3 | 5.3 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 5.05 | 5.05 | 5.05 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.52 | 6.04 | PDSP Ki database |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 6.92 | 6.92 | 6.92 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 9.0 | 9.0 | 9.0 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.97 | 5.97 | 5.97 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.6 | 5.6 | PDSP Ki database |
| 5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.76 | 5.76 | 5.76 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.41 | 5.41 | 5.41 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.14 | 6.14 | 6.14 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.62 | 5.62 | 5.62 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.44 | 5.44 | 5.44 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.52 | 5.52 | 5.52 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.14 | 6.14 | 6.14 | PDSP Ki database |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 5.67 | 5.67 | 5.67 | PDSP Ki database |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D3 | DRD3 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |