ChemSpider 2D Image | INT-777 | C27H46O5

INT-777

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID24531963
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid [ACD/IUPAC Name]
(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentansäure [German] [ACD/IUPAC Name]
1199796-29-6 [RN]
Acide (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-éthyl-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-méthylpentanoïque [French] [ACD/IUPAC Name]
INT-777
UTD8BCW6B8
(2S,4R)-4-((3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-Ethyl-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpentanoic acid
(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
(3?,5?,6?,7?,12?,23S)-6-ethyl-3,7,12-trihydroxy-cholane-23-carboxylic acid
(3α,5β,6α,7α,12α,23S)-6-ethyl-3,7,12-trihydroxy-cholane-23-carboxylic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-15677
      GPCR/G protein; MedChem Express HY-15677
      GPCR19 MedChem Express HY-15677
      INT-777(S-EMCA) is a novel potent and selective TGR5 agonist with remarkable in vivo activity (EC50=0.82 uM).; IC50 value: 0.82 uM [1]; Target: TGR5 agonist; INT-777 shows a detergency power similar t o CA (4), albeit with slightly lower water solubility. MedChem Express HY-15677
      INT-777(S-EMCA) is a novel potent and selective TGR5 agonist with remarkable in vivo activity (EC50=0.82 uM).;IC50 value: 0.82 uM [1];Target: TGR5 agonist;INT-777 shows a detergency power similar to CA (4), albeit with slightly lower water solubility. S-EMCA (8) is resistant to conjugation, with more than 90% of the compound being secreted into the bile in its unconjugated form after intravenous or intraduodenal infusion. S-EMCA is efficiently absorbed and undergoes enterohepatic cycling albeit with relatively little liver conjugation. S-EMCA (8) dramatically and dose-dependently induces the release of GLP-1 ex vivo. Along with these effects, we have recently demonstrated in a joint paper that the pharmacological targeting of TGR5 by S-EMCA (8) efficiently increases GLP-1 secretion in vivo. MedChem Express HY-15677

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 332.4±28.0 °C
Index of Refraction: 1.539
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 28.37
ACD/KOC (pH 5.5): 228.07
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.67
Polar Surface Area: 98 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 399.3±3.0 cm3

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