Naldemedine (CED0012499)

Record Information
Version1.0
Creation Date2026-04-05 13:58:50 UTC
Update Date2026-08-22 10:54:31 UTC
Accession NumberCHEM103484
Identification
Common NameNaldemedine
ClassSmall Molecule
Description
Naldemedine belongs to the morphinans, a class of alkaloids and derivatives within the organic compounds. With an average molecular weight of 570.65 g/mol, Naldemedine is a heavy molecule. It has the chemical formula C32H34N4O6. This compound is used in healthcare, pharmaceuticals, and veterinary products as a drug for constipation and is administered via the oral exposure route. Naldemedine acts as an antagonist for three protein targets: 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
SynonymsNot Available
Chemical FormulaC32H34N4O6
Average Molecular Mass570.646 g/mol
Monoisotopic Mass570.248 g/mol
CAS Registry Number916072-89-4
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C1=NC(=NO1)C1=CC=CC=C1)=C2O)=CC=C3O
InChI IdentifierInChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
InChI KeyAXQACEQYCPKDMV-RZAWKFBISA-N
Chemical Taxonomy
ClassificationNot classified
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 Spectrumsplash10-0a6r-2001940000-cf169f6464baac55a57cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4003900000-73beb9dd1598bd026274Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9001100000-1547123f8b2934de2fd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0010090000-24fcae897f18e7eebe51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-1862690000-6a0335ea7f62816c5ffcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9584300000-ea16692c50c50ad406b9Not 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
618.0Log mg/kg[350:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
253Drugs for constipationHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
2 pathways
Naldemedine Opioid Antagonist Action Pathway
Naldemedine Opioid Antagonist Action Pathway
Naldemedine Drug Metabolism Action Pathway
Naldemedine Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)53.3267
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)60.2553
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)42.4278
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)35.0322
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)49.4343
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)57.6863
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)45.3861
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)10.4318
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)57.4527
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)17.6718
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)28.0257
Nociceptin receptor structureClick to view 3D structureNociceptin receptorP41146HumansPredicted (SEA)30.5169
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)194.467
Click to view 3D structureMu-type opioid receptorP79350Bos taurusPredicted (SEA)7.08428
Orexin/Hypocretin receptor type 1 structureClick to view 3D structureOrexin/Hypocretin receptor type 1O43613HumansPredicted (SEA)16.4262
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)408.631
C-C chemokine receptor type 5 structureClick to view 3D structureC-C chemokine receptor type 5P51681HumansPredicted (SEA)18.7617
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)628.243
Click to view 3D structureC-C chemokine receptor type 5P61813Macaca mulattaPredicted (SEA)4.82665
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)655.802
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)466.161
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)1131.93
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)548.136
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)693.948
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)2567.39
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available