ChemSpider 2D Image | MK-5046 | C20H18F6N4O

MK-5046

  • Molecular FormulaC20H18F6N4O
  • Average mass444.374 Da
  • Monoisotopic mass444.138489 Da
  • ChemSpider ID26384531

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,1,1-Trifluor-2-[4-(1H-pyrazol-1-yl)phenyl]-3-(4-{[1-(trifluormethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1,1,1-Trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]-3-(4-{[1-(trifluoromethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-2-propanol [ACD/IUPAC Name]
(2S)-1,1,1-Trifluoro-2-[4-(1H-pyrazol-1-yl)phényl]-3-(4-{[1-(trifluorométhyl)cyclopropyl]méthyl}-1H-imidazol-2-yl)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]-3-(4-{[1-(trifluoromethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)propan-2-ol
(2S)-1,1,1-trifluoro-2-[4-(pyrazol-1-yl)phenyl]-3-(4-{[1-(trifluoromethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)propan-2-ol
1022152-70-0 [RN]
1H-Imidazole-2-ethanol, α-[4-(1H-pyrazol-1-yl)phenyl]-α-(trifluoromethyl)-4-[[1-(trifluoromethyl)cyclopropyl]methyl]-, (αS)- [ACD/Index Name]
MK-5046
(2S)-1,1,1-trifluoro-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1H-imidazol-2-yl]propan-2-ol
(S)-2-(4-(1H-pyrazol-1-yl)phenyl)-1,1,1-trifluoro-3-(5-((1-(trifluoromethyl)cyclopropyl)methyl)-1H-imidazol-2-yl)propan-2-ol
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Bombesin Receptor MedChem Express HY-14342
      GPCR/G protein MedChem Express HY-14342
      GPCR/G protein; MedChem Express HY-14342
      MK-5046 is a novel BRS-3 agonist, binds to BRS-3 with high affinity (mouse Ki = 1.6 nM, human Ki = 25 nM). MedChem Express
      MK-5046 is a novel BRS-3 agonist, binds to BRS-3 with high affinity (mouse Ki = 1.6 nM, human Ki = 25 nM).; IC50 value: 1.6 nM (Ki, for mouse), 25 nM (Ki, for human) [1]; Target: BRS-3; in vitro: MK-5046 is a novel BRS-3 agonist, with improved BRS-3 potency, specificity, and pharmacokinetic properties that allows in-depth investigation of BRS3 agonism in preclinical species and is also potentially suitable for use in humans. MedChem Express HY-14342
      MK-5046 is a novel BRS-3 agonist, binds to BRS-3 with high affinity (mouse Ki = 1.6 nM, human Ki = 25 nM).;IC50 value: 1.6 nM (Ki, for mouse), 25 nM (Ki, for human) [1];Target: BRS-3;In vitro: MK-5046 is a novel BRS-3 agonist, with improved BRS-3 potency, specificity, and pharmacokinetic properties that allows in-depth investigation of BRS3 agonism in preclinical species and is also potentially suitable for use in humans. MK-5046 exhibits no appreciable binding activity at the neuromedin B and gastrin-releasing peptide receptors, as well as many other receptors, ion channels, and enzymes. In a cell-based Ca2+ mobilization functional assay, MK-5046 activates human BRS-3 with similar agonist efficacy as the peptide BRS-3 agonist.[1] MK-5046 is a potent, selective bombesin receptor subtype-3 agonist for the treatment of obesity.[2];In vivo: MK-5046 is the first BRS-3 agonist with properties suitable for use in larger mammals. In dogs, MK-5046 treatment produced statistically signific MedChem Express HY-14342

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 21.34
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 94.26
ACD/KOC (pH 7.4): 720.68
Polar Surface Area: 67 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 301.3±7.0 cm3

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