ChemSpider 2D Image | MK-0812 | C24H34F3N3O3

MK-0812

  • Molecular FormulaC24H34F3N3O3
  • Average mass469.540 Da
  • Monoisotopic mass469.255219 Da
  • ChemSpider ID9355897

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S)-3-methoxy-N-[(1R,3S)-3-(propan-2-yl)-3-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl]cyclopentyl]oxan-4-amine
(3S,4S)-N-[(1R,3S)-3-isopropyl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]-3-methoxyoxan-4-amine
1,5-Anhydro-2,3-dideoxy-3-{[(1R,3S)-3-isopropyl-3-{[3-(trifluormethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]carbonyl}cyclopentyl]amino}-4-O-methyl-D-erythro-pentitol
1,5-Anhydro-2,3-dideoxy-3-{[(1R,3S)-3-isopropyl-3-{[3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]carbonyl}cyclopentyl]amino}-4-O-methyl-D-erythro-pentitol [ACD/IUPAC Name]
1,5-Anhydro-2,3-didesoxy-3-{[(1R,3S)-3-isopropyl-3-{[3-(trifluormethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]carbonyl}cyclopentyl]amino}-4-O-methyl-D-erythro-pentitol [German] [ACD/IUPAC Name]
1,5-Anhydro-2,3-didésoxy-3-{[(1R,3S)-3-isopropyl-3-{[3-(trifluorométhyl)-7,8-dihydro-1,6-naphtyridin-6(5H)-yl]carbonyl}cyclopentyl]amino}-4-O-méthyl-D-érythro-pentitol [French] [ACD/IUPAC Name]
624733-88-6 [RN]
D-erythro-Pentitol, 1,5-anhydro-2,3-dideoxy-3-[[(1R,3S)-3-[[7,8-dihydro-3-(trifluoromethyl)-1,6-naphthyridin-6(5H)-yl]carbonyl]-3-(1-methylethyl)cyclopentyl]amino]-4-O-methyl- [ACD/Index Name]
MK-0812
((1S,3R)-1-isopropyl-3-(((3S,4S)-3-methoxytetrahydro-2H-pyran-4-yl)amino)cyclopentyl)(3-(trifluoromethyl)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)methanone
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CCR MedChem Express HY-50669
      GPCR/G protein MedChem Express HY-50669
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-50669
      MK-0812 is a potent and selective CCR2 antagonist with low nM affinity for CCR2 on human monocytes. MedChem Express
      MK-0812 is a potent and selective CCR2 antagonist with low nM affinity for CCR2 on human monocytes.; IC50 value:; Target: CCR2; MK-0812 is a small molecule CCR2 antagonist. MedChem Express HY-50669
      MK-0812 is a potent and selective CCR2 antagonist with low nM affinity for CCR2 on human monocytes.;IC50 value:;Target: CCR2MK-0812 is a small molecule CCR2 antagonist. MK-0812 selectively reduced the peripheral blood monocyte frequency, and caused an elevation in the CCR2 ligand CCL2. MedChem Express HY-50669

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 21.88
ACD/KOC (pH 7.4): 157.96
Polar Surface Area: 64 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 376.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3173
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.121E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8036
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 17.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.9646 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+004
      Log Koc:  4.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.499 (BCF = 315.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+012  hours   (7.509E+010 days)
    Half-Life from Model Lake : 1.966E+013  hours   (8.191E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.64e-008       0.111        1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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