aprepitant
SMILES | Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1[nH][nH]c(=O)n1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C |
InChIKey | ATALOFNDEOCMKK-OITMNORJSA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 2 |
Rotatable bonds | 6 |
Molecular weight (Da) | 534.2 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | Yes |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK1 | NK1R | Human | Tachykinin | A | pKi | 7.97 | 7.97 | 7.97 | Drug Central |
NK3 | NK3R | Human | Tachykinin | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
NK1 | NK1R | Human | Tachykinin | A | pKi | 8.52 | 9.24 | 10.1 | ChEMBL |
NK1 | NK1R | Human | Tachykinin | A | pKd | 8.08 | 8.08 | 8.08 | ChEMBL |
NK1 | NK1R | Human | Tachykinin | A | pKi | 10.05 | 10.05 | 10.05 | Guide to Pharmacology |
NK3 | NK3R | Human | Tachykinin | A | pKi | 6.34 | 6.34 | 6.34 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
NK1 | NK1R | Mongolian jird | Tachykinin | A | pIC50 | 8.0 | 8.0 | 8.0 | Drug Central |
NK1 | NK1R | Human | Tachykinin | A | pIC50 | 8.85 | 9.95 | 10.05 | ChEMBL |
NK1 | NK1R | Mongolian jird | Tachykinin | A | pIC50 | 10.05 | 10.05 | 10.05 | ChEMBL |