ChemSpider 2D Image | Eluxadoline | C32H35N5O5


  • Molecular FormulaC32H35N5O5
  • Average mass569.651 Da
  • Monoisotopic mass569.263794 Da
  • ChemSpider ID9425062
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-({(4-Carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
5-({(4-Carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid [ACD/IUPAC Name]
5-({[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl][(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid
5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
864821-90-9 [RN]
Acide 5-({(4-carbamoyl-2,6-diméthyl-L-phénylalanyl)[(1S)-1-(4-phényl-1H-imidazol-2-yl)éthyl]amino}méthyl)-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[(2S)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy- [ACD/Index Name]
eluxadolina [Spanish] [INN]
éluxadoline [French] [INN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9749 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-<stereo>L</stereo>-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1<stereo>S</ stereo>)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of irritable bowel syndrome with diarrhoea. ChEBI CHEBI:85980
    • Bio Activity:

      Eluxadoline(JNJ-27018966) is an orally active mixed ? opioid receptor (?OR) agonist ? opioid receptor (?OR) antagonist.; IC50 value:; Target: ?OR/?OR; Coadministration of a single 200?mg dose of eluxadoline with cyclosporine, and probenecid increased eluxadoline systemic exposure [AUC(0-inf) ] by 4.4- and 1.4-fold, respectively, whereas peak exposure (Cmax ) increased 6.2-fold and 1.3-fold, respectively. MedChem Express HY-12247
      GPCR/G protein MedChem Express HY-12247
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-12247
      Opioid Receptor MedChem Express HY-12247

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 834.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 458.3±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 159.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.47
Polar Surface Area: 165 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 443.5±3.0 cm3

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