seltorexant
| SMILES | Cc1cc(C)nc(n1)N1CC2C(C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1 |
| InChIKey | SQOCEMCKYDVLMM-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 407.2 |
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 |
| OX1 | OX1R | Human | Orexin | A | pKi | 5.89 | 5.97 | 6.06 | ChEMBL |
| OX2 | OX2R | Human | Orexin | A | pKi | 8.05 | 8.05 | 8.05 | ChEMBL |
| OX1 | OX1R | Human | Orexin | A | pKi | 6.1 | 6.1 | 6.1 | Guide to Pharmacology |
| OX2 | OX2R | Human | Orexin | A | pKi | 8.0 | 8.0 | 8.0 | Guide to Pharmacology |
| OX1 | OX1R | Rat | Orexin | A | pKi | 6.2 | 6.2 | 6.2 | Guide to Pharmacology |
| OX2 | OX2R | Rat | Orexin | A | pKi | 8.1 | 8.1 | 8.1 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| OX1 | OX1R | Human | Orexin | A | pKB | 6.3 | 6.3 | 6.3 | Guide to Pharmacology |
| OX2 | OX2R | Human | Orexin | A | pKB | 8.8 | 8.8 | 8.8 | Guide to Pharmacology |
| OX1 | OX1R | Rat | Orexin | A | pKB | 6.0 | 6.0 | 6.0 | Guide to Pharmacology |
| OX2 | OX2R | Rat | Orexin | A | pKB | 8.0 | 8.0 | 8.0 | Guide to Pharmacology |