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
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6J21 6HLO 6J20

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pKi 10.05 10.05 10.05 Guide to Pharmacology
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
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 9.92 10.05 ChEMBL
NK1 NK1R Mongolian jird Tachykinin A pIC50 10.05 10.05 10.05 ChEMBL