ChemSpider 2D Image | CP-640186 | C30H35N3O3

CP-640186

  • Molecular FormulaC30H35N3O3
  • Average mass485.617 Da
  • Monoisotopic mass485.267853 Da
  • ChemSpider ID395720
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

591778-68-6 [RN]
9-Anthryl[(3R)-3-(4-morpholinylcarbonyl)-1,4'-bipiperidin-1'-yl]methanon [German] [ACD/IUPAC Name]
9-Anthryl[(3R)-3-(4-morpholinylcarbonyl)-1,4'-bipiperidin-1'-yl]methanone [ACD/IUPAC Name]
9-Anthryl[(3R)-3-(4-morpholinylcarbonyl)-1,4'-bipipéridin-1'-yl]méthanone [French] [ACD/IUPAC Name]
CP-640186
Methanone, 9-anthracenyl[(3R)-3-(4-morpholinylcarbonyl)[1,4'-bipiperidin]-1'-yl]- [ACD/Index Name]
(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
(r)-anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4-bipiperidin]-1-yl)methanone
(R)-anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4'-bipiperidin]-1'-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04L1E4J3ZT [DBID]
UNII:04L1E4J3ZT [DBID]
UNII-04L1E4J3ZT [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      CP-640186 is an isozyme-nonselective acetyl-CoA carboxylase (ACCase) inhibitor with IC50s of 53 nM and 61 nM for rat liver ACC1 and rat skeletal muscle ACC2 respectively; with improved metabolic stabi lity vs CP-610431. MedChem Express
      CP-640186 is an isozyme-nonselective acetyl-CoA carboxylase (ACCase) inhibitor with IC50s of 53 nM and 61 nM for rat liver ACC1 and rat skeletal muscle ACC2 respectively; with improved metabolic stability vs CP-610431.; IC50 value: 53 nM/61 nM (rat liver ACC1/skeletal muscle ACC2) [1]; Target: acetyl-CoA carboxylase; in vitro: CP-640186, also inhibited both isozymes with IC50s of ~55 nM but was 2?3 times more potent than CP-610431 in inhibiting HepG2 cell fatty acid and TG synthesis. MedChem Express HY-15259
      CP-640186 is an isozyme-nonselective acetyl-CoA carboxylase (ACCase) inhibitor with IC50s of 53 nM and 61 nM for rat liver ACC1 and rat skeletal muscle ACC2 respectively; with improved metabolic stability vs CP-610431.;IC50 value: 53 nM/61 nM (rat liver ACC1/skeletal muscle ACC2) [1];Target: acetyl-CoA carboxylase;In vitro: CP-640186, also inhibited both isozymes with IC50s of ~55 nM but was 2?3 times more potent than CP-610431 in inhibiting HepG2 cell fatty acid and TG synthesis. CP-640186 also stimulated fatty acid oxidation in C2C12 cells (ACC2) and in rat epitrochlearis muscle strips with EC50s of 57 nM and 1.3 uM [1]. ;In vivo: In rats, CP-640186 lowered hepatic, soleus muscle,quadriceps muscle, and cardiac muscle malonyl-CoAwith ED50s of 55, 6, 15, and 8 mg/kg. Consequently, CP-640186 inhibited fatty acid synthesis in rats, CD1 mice,and ob/ob mice with ED50s of 13, 11, and 4 mg/kg, andstimulated rat whole body fatty acid oxidation with anED50 of ~30 mg/kg [1]. MedChem Express HY-15259
      Others MedChem Express HY-15259

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 142.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 22.85
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 161.01
ACD/KOC (pH 7.4): 1014.00
Polar Surface Area: 53 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 389.8±3.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-012 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):  0.1383
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.082E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3840
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7541  (months      )
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2271
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8519
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 19.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  2.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.4821 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.008 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.633E+005
      Log Koc:  5.883 

 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 = 1.731 (BCF = 53.81)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.022E+015  hours   (1.259E+014 days)
    Half-Life from Model Lake : 3.296E+016  hours   (1.373E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.96e-006       0.967        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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