saredutant
| SMILES | CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1 |
| InChIKey | PGKXDIMONUAMFR-AREMUKBSSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 9 |
| Molecular weight (Da) | 551.2 |
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 |
| NK1 | NK1R | Human | Tachykinin | A | pKi | 6.1 | 6.35 | 6.6 | Guide to Pharmacology |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 9.4 | 9.55 | 9.7 | Guide to Pharmacology |
| NK3 | NK3R | Human | Tachykinin | A | pKi | 5.7 | 5.95 | 6.2 | Guide to Pharmacology |
| NK2 | NK2R | Rat | Tachykinin | A | pKi | 9.2 | 9.3 | 9.4 | Guide to Pharmacology |
| NK2 | NK2R | Rat | Tachykinin | A | pKd | 9.7 | 9.7 | 9.7 | Guide to Pharmacology |
| NK2 | NK2R | Bovine | Tachykinin | A | pKi | 9.3 | 9.3 | 9.3 | ChEMBL |
| NK2 | NK2R | Golden hamster | Tachykinin | A | pKi | 8.92 | 8.92 | 8.92 | ChEMBL |
| NK2 | NK2R | Rat | Tachykinin | A | pKi | 6.03 | 7.67 | 9.3 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 9.3 | 9.3 | 9.3 | ChEMBL |
| NK1 | NK1R | Rat | Tachykinin | A | pKi | 9.29 | 9.29 | 9.29 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| NK3 | NK3R | Human | Tachykinin | A | pIC50 | 6.5 | 6.5 | 6.5 | Guide to Pharmacology |
| NK2 | NK2R | Guinea pig | Tachykinin | A | pIC50 | 10.25 | 10.25 | 10.25 | Guide to Pharmacology |
| NK3 | NK3R | Guinea pig | Tachykinin | A | pIC50 | 6.68 | 6.68 | 6.68 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 9.1 | 9.45 | 9.89 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pIC50 | 6.1 | 6.17 | 6.23 | ChEMBL |