almorexant
| SMILES | CNC(=O)[C@H](N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1 |
| InChIKey | DKMACHNQISHMDN-RPLLCQBOSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 512.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| OX1 | OX1R | Human | Orexin | A | pKi | 8.3 | 8.4 | 8.5 | Guide to Pharmacology |
| OX2 | OX2R | Human | Orexin | A | pKi | 8.6 | 9.0 | 9.4 | Guide to Pharmacology |
| OX1 | OX1R | Human | Orexin | A | pKi | 7.89 | 7.89 | 7.89 | ChEMBL |
| OX2 | OX2R | Human | Orexin | A | pKi | 8.1 | 8.21 | 8.33 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| OX1 | OX1R | Human | Orexin | A | pKB | 7.8 | 7.8 | 7.8 | Guide to Pharmacology |
| OX2 | OX2R | Human | Orexin | A | pKB | 8.9 | 8.9 | 8.9 | Guide to Pharmacology |
| OX1 | OX1R | Mouse | Orexin | A | pKB | 7.6 | 7.6 | 7.6 | Guide to Pharmacology |
| OX1 | OX1R | Rat | Orexin | A | pKB | 8.05 | 8.05 | 8.05 | Guide to Pharmacology |
| OX2 | OX2R | Rat | Orexin | A | pKB | 9.100000000000001 | 9.1 | 9.1 | Guide to Pharmacology |
| OX2 | OX2R | Mouse | Orexin | A | pKB | 8.2 | 8.2 | 8.2 | Guide to Pharmacology |
| OX1 | OX1R | Human | Orexin | A | pIC50 | 6.92 | 7.65 | 7.89 | ChEMBL |
| OX2 | OX2R | Human | Orexin | A | pIC50 | 5.09 | 7.35 | 8.1 | ChEMBL |