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

Sankey plot

Compound is not listed as a drug.

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