rolapitant


SMILES O=C1CC[C@@]2(N1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1
InChIKey FIVSJYGQAIEMOC-ZGNKEGEESA-N

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Molecular weight (Da) 500.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1B ADA1B Human Adrenoceptors A pKi 6.86 6.86 6.86 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 7.01 7.01 7.01 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database