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
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6J20 6HLO 6J21

Sankey plot

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pKi 7.97 7.97 7.97 Drug Central
NK3 NK3R Human Tachykinin A pKi 8.2 8.2 8.2 Drug Central
NK1 NK1R Human Tachykinin A pKi 8.52 9.24 10.1 ChEMBL
NK1 NK1R Human Tachykinin A pKd 8.08 8.08 8.08 ChEMBL
NK1 NK1R Human Tachykinin A pKi 10.05 10.05 10.05 Guide to Pharmacology
NK3 NK3R Human Tachykinin A pKi 6.34 6.34 6.34 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Mongolian jird Tachykinin A pIC50 8.0 8.0 8.0 Drug Central
NK1 NK1R Human Tachykinin A pIC50 8.85 9.95 10.05 ChEMBL
NK1 NK1R Mongolian jird Tachykinin A pIC50 10.05 10.05 10.05 ChEMBL