ChemSpider 2D Image | Odanacatib | C25H27F4N3O3S

Odanacatib

  • Molecular FormulaC25H27F4N3O3S
  • Average mass525.559 Da
  • Monoisotopic mass525.170898 Da
  • ChemSpider ID8328162
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

603139-19-1 [RN]
MK 0822
MK-0822
N-(1-Cyancyclopropyl)-4-fluor-N2-{(1S)-2,2,2-trifluor-1-[4'-(methylsulfonyl)-4-biphenylyl]ethyl}-L-leucinamid [German] [ACD/IUPAC Name]
N-(1-Cyanocyclopropyl)-4-fluoro-N2-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)-4-biphenylyl]ethyl}-L-leucinamide [ACD/IUPAC Name]
N-(1-Cyanocyclopropyl)-4-fluoro-N2-{(1S)-2,2,2-trifluoro-1-[4'-(méthylsulfonyl)-4-biphénylyl]éthyl}-L-leucinamide [French] [ACD/IUPAC Name]
odanacatib [French] [INN]
odanacatib [Spanish] [INN]
Odanacatib [INN] [Wiki]
odanacatibum [Latin] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1771
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1771
      no pictogram Axon Medchem 1771
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1771
      Warning Axon Medchem 1771
    • Bio Activity:

      Cathepsin MedChem Express HY-10042
      Metabolism/Protease; MedChem Express HY-10042
      Odanacatib (MK 0822) is a potent, selective, and neutral inhibitor of cathepsin K (human/rabbit) with IC50 of 0.2 nM/1 nM, and demonstrated high selectivity versus off-target cathepsin B, L, S. MedChem Express
      Odanacatib (MK 0822) is a potent, selective, and neutral inhibitor of cathepsin K (human/rabbit) with IC50 of 0.2 nM/1 nM, and demonstrated high selectivity versus off-target cathepsin B, L, S.;IC50 value: 0.2 nM/1 nM(human/rabbi cathepsin K);In vitro: In vitro, Odanacatib shows the high inhibitory activity and selectivity on cathepsin K with IC50 values of 0.2 nM and 1 nM for human cathepsin K and rabbit cathepsin K, respectively. Furthermore, Odanacatib also shows similar potencies in whole human cell enzyme occupancy assays with corrected IC50 of 5 nM. A recent study shows that Odanacatib results in reduction of Osteoclast (OC) resorption activity by interrupting intracellular vesicular trafficking. ;In vivo: n preclinical rats, Odanacatib (10 mg/kg) exhibits excellent pharmacokinetics with clearance (Cl: 2 mL kg-1 min-1), low volume of distribution (Vdss: 1.1 L kg-1), half-life (T1/2: 6 hours) and oral bioavailability (F: 8%), respectively. Besides, Odanacatib also exhibits exc MedChem Express HY-10042

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.0±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.38
ACD/KOC (pH 5.5): 1590.15
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.37
ACD/KOC (pH 7.4): 1590.11
Polar Surface Area: 107 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 389.0±5.0 cm3

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