netupitant


SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
InChIKey WAXQNWCZJDTGBU-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Molecular weight (Da) 578.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6HLP

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pKi 9.02 9.02 9.02 Guide to Pharmacology
NK1 NK1R Human Tachykinin A pKi 9.02 9.02 9.02 ChEMBL
NK1 NK1R Human Tachykinin A pKi 8.04 8.04 8.04 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pIC50 9.02 9.02 9.02 ChEMBL