serlopitant
| SMILES | O=C1CCC(=C1)N1C[C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F |
| InChIKey | FLNYCRJBCNNHRH-OIYLJQICSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 555.2 |
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 |
| NK3 | NK3R | Human | Tachykinin | A | pKi | 8.62 | 8.62 | 8.62 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.62 | 8.62 | 8.62 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| NK1 | NK1R | Human | Tachykinin | A | pIC50 | 10.22 | 10.22 | 10.22 | Guide to Pharmacology |
| NK3 | NK3R | Human | Tachykinin | A | pIC50 | 5.62 | 5.62 | 5.62 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.62 | 5.62 | 5.62 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pIC50 | 8.02 | 9.12 | 10.22 | ChEMBL |