Ligand Data

Ligand

id 2602
Name 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
Type small-molecule
External Links
Structure pdb 6HLP

Structure

Properties

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


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
NK1 NK1R Human Tachykinin A (Rhodopsin) 0.9 0.9 0.9