Eluxadoline (CED0011098)

Record Information
Version1.0
Creation Date2026-04-05 10:44:28 UTC
Update Date2026-08-22 10:54:55 UTC
Accession NumberCHEM099453
Identification
Common NameEluxadoline
ClassSmall Molecule
Description
Eluxadoline is an organic compound with the chemical formula C32H35N5O5. Eluxadoline belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 569.66 g/mol, Eluxadoline is a heavy molecule. This compound is found in healthcare, pharmaceuticals, and veterinary products, where it is classified as an antipropulsive. The recorded route of exposure for this substance is oral. At a molecular level, Eluxadoline acts upon three recorded protein targets, serving as an agonist/antagonist of the Mu-type opioid receptor (OPRM1), the Delta-type opioid receptor (OPRD1), and the Kappa-type opioid receptor (OPRK1).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ViberziChEBI
Chemical FormulaC32H35N5O5
Average Molecular Mass569.662 g/mol
Monoisotopic Mass569.264 g/mol
CAS Registry Number864821-90-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC1=C(C=C(CN([C@@H](C)C2=NC=C(N2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1)C(O)=O
InChI IdentifierInChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
InChI KeyQFNHIDANIVGXPE-FNZWTVRRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Alpha-amino acid amide
  • O-methoxybenzoic acid or derivatives
  • 5-phenylimidazole
  • 4-phenylimidazole
  • Amphetamine or derivatives
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzamide
  • Imidazolyl carboxylic acid derivative
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • M-xylene
  • Xylene
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Primary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Ether
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0101090000-b0c5f493a429860d668fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-0913270000-edf2ddf51616e254d852Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02gn-0901000000-1c6dcf12aff035214e5fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0000090000-fea1fadfd2c7726835baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0q29-0003290000-cdf73d11c4b0cc2a1df1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k96-8329120000-eaa13ac7c85573d014dfNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1429.0Log mg/kg[800:2500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
257AntipropulsivesHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
3 pathways
Eluxadoline Action Pathway
Eluxadoline Action Pathway
Eluxadoline Drug Metabolism Action Pathway
Eluxadoline Drug Metabolism Action Pathway
Eluxadoline Predicted Metabolism Pathway
Eluxadoline Predicted Metabolism Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)231.368
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)545.723
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)387.923
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)311.786
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)273.329
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)511.469
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)1084.98
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)650.041
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)339.189
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)3619.05
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)3420.54
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)2337.73
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)595.78
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)2617.99
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)529.997
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)471.766
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)2842.66
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)2014.04
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)2276.7
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)2778.67
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)873.78
Renin structureClick to view 3D structureReninP00797HumansPredicted (SEA)296.294
Cell division cycle 7-related protein kinase structureClick to view 3D structureCell division cycle 7-related protein kinaseO00311HumansPredicted (SEA)1691.82
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)3037.6
Transcription factor Dp-2 structureClick to view 3D structureTranscription factor Dp-2Q14188HumansPredicted (SEA)29.8941
Concentrations
Not Available
External Links
DrugBank IDDB09272
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEluxadoline
Chemspider IDNot Available
ChEBI ID85980
PubChem Compound ID11250029
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23583433
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25261794
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25491493