ChemSpider 2D Image | SANT 1 | C23H27N5

SANT 1

  • Molecular FormulaC23H27N5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269653
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(4-Benzyl-1-piperazinyl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-piperazinyl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-pipérazinyl)-1-(3,5-diméthyl-1-phényl-1H-pyrazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine
1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine
1-Piperazinamine, N-[(1E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(phenylmethyl)- [ACD/Index Name]
304909-07-7 [RN]
SANT 1
SANT-1
(4-Benzyl-piperazin-1-yl)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene)-amine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Hedgehog/Smoothened Receptor antagonist TargetMol T2450
    • Bio Activity:

      Cell Biology Tocris Bioscience 1974
      Hedgehog Signaling Tocris Bioscience 1974
      Inhibitor of hedgehog (Hh) signaling; antagonizes smoothened activity Tocris Bioscience 1974
      Potent, cell-permeable inhibitor of Sonic hedgehog (Shh) signaling; high affinity antagonist of smoothened activity (KD = 1.2 nM). Inhibits smoothened agonist effects with an IC50 of 20 nM (in Shh-LIG HT2 cells). Tocris Bioscience 1974
      Potent, cell-permeable inhibitor of Sonic hedgehog (Shh) signaling; high affinity antagonist of smoothened activity (KD = 1.2 nM). Inhibits smoothened agonist effects with an IC50 of 20 nM (in Shh-LIGHT2 cells). Tocris Bioscience 1974
      Signal Transduction Tocris Bioscience 1974
      Smoothened receptor TargetMol T2450
      Stem Cell TargetMol T2450

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  2.378
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.547E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.5583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0133  (months      )
   Biowin4 (Primary Survey Model) :   2.8936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3053
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9546
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.8667 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+006
      Log Koc:  6.324 

 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 = 2.251 (BCF = 178.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.437E+012  hours   (1.849E+011 days)
    Half-Life from Model Lake : 4.841E+013  hours   (2.017E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       6.75e-008       1.57         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement