ChemSpider 2D Image | CBLC4H10 | C26H27N5O2

CBLC4H10

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID1718540

More details:






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

313397-13-6 [RN]
CBLC4H10
MFCD01528184
N-[3-(4-Morpholinyl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-5,7-diphenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[3-(4-Morpholinyl)propyl]-5,7-diphénylpyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
N-[3-(Morpholin-4-yl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, N-[3-(4-morpholinyl)propyl]-5,7-diphenyl- [ACD/Index Name]
Reversan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-219/11789114 [DBID]
MLS000570931 [DBID]
SMR000193355 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Multidrug Transporters Tocris Bioscience 3722
      Selective inhibitor of multidrug resistance-associated protein 1 (MRP1) and P-glycoprotein (P-gp). Increases the sensitivity of MRP1-overexpressing tumor cells (MCF7/VP) to doxorubicin (Cat. No. 2252) , vincristine (Cat. No. 1257) and etoposide (Cat. No. 1226) by 3.8-, 14.6- and 11.6-fold respectively. Increases the efficacy of vincristine and etoposide in murine models of neuroblastoma in vivo. Do es not sensitize MRP2, MRP3, MRP4 or MRP5 transporters to known substrates. Tocris Bioscience 3722
      Selective inhibitor of multidrug resistance-associated protein 1 (MRP1) and P-glycoprotein (P-gp). Increases the sensitivity of MRP1-overexpressing tumor cells (MCF7/VP) to doxorubicin (Cat. No. 2252), vincristine (Cat. No. 1257) and etoposide (Cat. No. 1226) by 3.8-, 14.6- and 11.6-fold respectively. Increases the efficacy of vincristine and etoposide in murine models of neuroblastoma in vivo. Does not sensitize MRP2, MRP3, MRP4 or MRP5 transporters to known substrates. Tocris Bioscience 3722
      Selective MRP1 and P-gp inhibitor Tocris Bioscience 3722
      Transporters Tocris Bioscience 3722

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 6.94
ACD/KOC (pH 5.5): 48.65
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 185.31
ACD/KOC (pH 7.4): 1299.83
Polar Surface Area: 72 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 347.7±7.0 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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-016  (Modified Grain method)
    Subcooled liquid VP: 8.11E-013 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):  2.691
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -19.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4511
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2324
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1748
 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):  1.08E-010 Pa (8.11E-013 mm Hg)
  Log Koa (Koawin est  ): 23.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  3.82E+010 
   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 = 197.5960 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   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    :  2.485E+004
      Log Koc:  4.395 

 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 = 1.822 (BCF = 66.31)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+018  hours   (1.75E+017 days)
    Half-Life from Model Lake : 4.581E+019  hours   (1.909E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       3.44e-009       1.3          1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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