ChemSpider 2D Image | 2,2'-{[2-(4-Pyridinyl)dihydropyrimidine-1,3(2H,4H)-diyl]bis(methylene)}bis(N,N-dimethylaniline) | C27H35N5

2,2'-{[2-(4-Pyridinyl)dihydropyrimidine-1,3(2H,4H)-diyl]bis(methylene)}bis(N,N-dimethylaniline)

  • Molecular FormulaC27H35N5
  • Average mass429.600 Da
  • Monoisotopic mass429.289246 Da
  • ChemSpider ID373207

More details:






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

2-((3-(2-(dimethylamino)benzyl)-2-(4-pyridinyl)tetrahydro-1(2H)-pyrimidinyl)methyl)-N,N-dimethylaniline
2,2'-{[2-(4-Pyridinyl)dihydropyrimidin-1,3(2H,4H)-diyl]dimethylen}bis(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
2,2'-{[2-(4-Pyridinyl)dihydropyrimidine-1,3(2H,4H)-diyl]bis(methylene)}bis(N,N-dimethylaniline) [ACD/IUPAC Name]
2,2'-{[2-(4-Pyridinyl)dihydropyrimidine-1,3(2H,4H)-diyl]diméthylène}bis(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline
Benzenamine, 2,2'-[[dihydro-2-(4-pyridinyl)-1,3(2H,4H)-pyrimidinediyl]bis(methylene)]bis[N,N-dimethyl- [ACD/Index Name]
[500579-04-4]
2-((3-(2-(dimethylamino)benzyl)-tetrahydro-2-(pyridin-4-yl)pyrimidin-1(2H)-yl)methyl)-N,N-dimethylbenzenamine
2,?2'-?[[DIHYDRO-?2-?(4-?PYRIDINYL)-?1,?3(2H,?4H)-?PYRIMIDINEDIYL]BIS(METHYLENE)]BIS(N,?N-?DIMETHYL-?BENZENAMINE)
2,2'-((2-(pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(N,N-dimethylaniline)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014352 [DBID]
NCIStruc1_001747 [DBID]
NCIStruc2_001814 [DBID]
NSC136476 [DBID]
NSC-136476 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Hedgehog/Smoothened Receptor inhibitor TargetMol T3070
    • Bio Activity:

      Cell Biology Tocris Bioscience 3191
      GANT 61(NSC 136476) is a small molecule inhibitor of Gli1 and Gli2. MedChem Express
      GANT 61(NSC 136476) is a small molecule inhibitor of Gli1 and Gli2.; IC50 Value: 5-15 uM (inhibited clonogenic survival of human colon carcinoma cell lines) [1]; Target: Gli1; Gli2; in vitro: GANT61 administration induced robust cytotoxicity in 5 of 6 cell lines and moderate cytotoxicity in the remaining 1 cell line. MedChem Express HY-13901
      Gli MedChem Express HY-13901
      GLI antagonist that inhibits GLI1 and GLI2-induced transcription (IC50 ~ 5 ?M). Inhibits the hedgehog (Hh) signaling pathway downstream of SMO and SUFU causing GLI1 nuclear accumulation. Displays anti proliferative and antitumor activity in vivo. Inhibits the pluripotency factors Oct4, Sox-2, Nanog and c-Myc in pancreatic cancer stem cells. Tocris Bioscience 3191
      GLI antagonist that inhibits GLI1 and GLI2-induced transcription (IC50 ~ 5 ?M). Inhibits the hedgehog (Hh) signaling pathway downstream of SMO and SUFU causing GLI1 nuclear accumulation. Displays antiproliferative and antitumor activity in vivo. Inhibits the pluripotency factors Oct4, Sox-2, Nanog and c-Myc in pancreatic cancer stem cells. Tocris Bioscience 3191
      GLI antagonist that inhibits GLI1 and GLI2-induced transcription (IC50 ~ 5 muM). Inhibits the hedgehog (Hh) signaling pathway downstream of SMO and SUFU causing GLI1 nuclear accumulation. Displays antiproliferative and antitumor activity in vivo. Inhibits the pluripotency factors Oct4, Sox-2, Nanog and c-Myc in pancreatic cancer stem cells. Tocris Bioscience 3191
      GLI antagonist; inhibits Hedgehog (Hh) signaling Tocris Bioscience 3191
      GLI1 TargetMol T3070
      Hedgehog Signaling Tocris Bioscience 3191
      Signal Transduction Tocris Bioscience 3191
      Stem Cell TargetMol T3070
      Wnt/Hedgehog/Notch MedChem Express HY-13901
      Wnt/Hedgehog/Notch; MedChem Express HY-13901

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 90.72
ACD/KOC (pH 5.5): 515.56
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 567.15
ACD/KOC (pH 7.4): 3223.17
Polar Surface Area: 26 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 378.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4.44E-009 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):  213.9
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  758.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.955E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -13.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4326
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0164  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0572  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9005
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6273
 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):  5.92E-007 Pa (4.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07 
       Octanol/air (Koa) model:  7.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 545.0033 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.130 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.381E+006
      Log Koc:  6.868 

 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 = 2.257 (BCF = 180.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+012  hours   (8.673E+010 days)
    Half-Life from Model Lake : 2.271E+013  hours   (9.461E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       3e-007          0.471        1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr




                    

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