eluxadoline


SMILES COc1ccc(cc1C(=O)O)CN([C@H](c1ncc([nH]1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N
InChIKey QFNHIDANIVGXPE-FNZWTVRRSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 11
Molecular weight (Da) 569.3

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
μ OPRM Human Opioid A pKi 8.77 8.77 8.77 Guide to Pharmacology
μ OPRM Rat Opioid A pKi 9.05 9.05 9.05 Guide to Pharmacology
κ OPRK Guinea pig Opioid A pKi 7.26 7.26 7.26 ChEMBL
μ OPRM Rat Opioid A pKi 9.05 9.05 9.05 ChEMBL
δ OPRD Human Opioid A pKi 8.05 8.05 8.05 Drug Central
κ OPRK Human Opioid A pKi 8.14 8.14 8.14 Drug Central
μ OPRM Human Opioid A pKi 8.06 8.06 8.06 Drug Central
μ OPRM Rat Opioid A pKi 8.04 8.04 8.04 Drug Central
κ OPRK Guinea pig Opioid A pKi 8.14 8.14 8.14 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
κ OPRK Guinea pig Opioid A pEC50 5.8 5.8 5.8 ChEMBL
μ OPRM Human Opioid A pEC50 9.0 9.0 9.0 ChEMBL