ChemSpider 2D Image | GANT58 | C24H16N4S

GANT58

  • Molecular FormulaC24H16N4S
  • Average mass392.476 Da
  • Monoisotopic mass392.109558 Da
  • ChemSpider ID221795

More details:






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

2,3,4,5-Tetra(4-pyridyl)thiophene
4-(2,4,5-tri(4-pyridinyl)-3-thienyl)pyridine
4-(2,4,5-tripyridin-4-yl-3-thiophenyl)pyridine
4,4',4'',4'''-(2,3,4,5-Thienetetrayl)tetrapyridine [ACD/IUPAC Name]
4,4',4'',4'''-(2,3,4,5-Thiènetétrayl)tetrapyridine [French] [ACD/IUPAC Name]
4,4',4'',4'''-(2,3,4,5-Thientetrayl)tetrapyridin [German] [ACD/IUPAC Name]
4,4',4'',4'''-thiene-2,3,4,5-tetrayltetrapyridine
64048-12-0 [RN]
GANT 58
GANT58
More...

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

NCGC00013822 [DBID]
NCI60_041654 [DBID]
NCIStruc1_001570 [DBID]
NCIStruc2_001490 [DBID]
NSC75503 [DBID]
NSC-75503 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB3313]
      Cell Biology Tocris Bioscience 3889
      Cell process/Stem cells/Stem cell signaling Hello Bio [HB3313]
      Cell signaling/Hedgehog signaling Hello Bio [HB3313]
      GANT 58 is a novel and potent Gli antagonist that inhibits GLI1-induced transcription (IC50 = 5 uM). MedChem Express http://www.medchemexpress.com/GANT-58.html, HY-13282
      GANT 58 is a novel and potent Gli antagonist that inhibits GLI1-induced transcription (IC50 = 5 uM). ;IC50 value: 5 uM;Target: GliGANT 58 inhibits the hedgehog (Hh) signaling pathway downstream of SMO and SUFU causing GLI1 nuclear accumulation. Displays antiproliferative and antitumor activity in vivo. MedChem Express HY-13282
      Gli MedChem Express HY-13282
      GLI antagonist that inhibits GLI1-induced transcription (IC50 = 5 ?M). Inhibits the hedgehog (Hh) signaling pathway downstream of SMO and SUFU causing GLI1 nuclear accumulation. Displays antiprolifera tive and antitumor activity in vivo. Tocris Bioscience 3889
      GLI antagonist that inhibits GLI1-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. Tocris Bioscience 3889
      GLI antagonist that inhibits GLI1-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. Tocris Bioscience 3889
      GLI1 antagonist. Hedgehog (Hh) signaling inhibitor (IC<sub>50</sub> = 5 &mu;M for inhibition of Hh signaling downstream of Smo and Sufu at the level of Gli). Induces apoptosis. Hello Bio [HB3313]
      GLI1 antagonist. Hedgehog signaling inhibitor. Hello Bio [HB3313]
      GLI1 antagonist; inhibits Hedgehog (Hh) signaling Tocris Bioscience 3889
      Hedgehog Signaling Tocris Bioscience 3889
      Signal Transduction Tocris Bioscience 3889
      Wnt/Hedgehog/Notch MedChem Express HY-13282
      Wnt/Hedgehog/Notch; MedChem Express HY-13282

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 169.0±17.7 °C
Index of Refraction: 1.659
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 222.38
ACD/KOC (pH 5.5): 1600.91
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.35
ACD/KOC (pH 7.4): 1838.26
Polar Surface Area: 80 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 312.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.87E-011 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):  1.043
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.041E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -16.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0576
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4752  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4580
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8735
 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):  6.49E-009 Pa (4.87E-011 mm Hg)
  Log Koa (Koawin est  ): 21.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  462 
       Octanol/air (Koa) model:  2.65E+008 
   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 =  17.2500 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.441 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    :  3.077E+005
      Log Koc:  5.488 

 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 = 2.469 (BCF = 294.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+015  hours   (1.616E+014 days)
    Half-Life from Model Lake : 4.232E+016  hours   (1.763E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.64e-008       14.9         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement