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 |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| μ | OPRM | Human | Opioid | A | pKi | 9.9 | 9.9 | 9.9 | Guide to Pharmacology |
| μ | OPRM | Rat | Opioid | A | pKi | 9.1 | 9.1 | 9.1 | Guide to Pharmacology |
| μ | OPRM | Rat | Opioid | A | pKi | 9.66 | 9.66 | 9.66 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 7.3 | 7.3 | 7.3 | PDSP Ki database |
| κ | OPRK | Human | Opioid | A | pKi | 7.12 | 7.12 | 7.12 | PDSP Ki database |
| μ | OPRM | Human | Opioid | A | pKi | 9.52 | 9.67 | 9.82 | PDSP Ki database |
| δ | OPRD | Human | Opioid | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| μ | OPRM | Rat | Opioid | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| μ | OPRM | Rat | Opioid | A | pIC50 | 9.4 | 9.4 | 9.4 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pEC50 | 8.82 | 8.86 | 8.89 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pEC50 | 8.17 | 8.17 | 8.17 | Drug Central |
| μ | OPRM | Human | Opioid | A | pEC50 | 8.09 | 8.09 | 8.09 | Drug Central |