ChemSpider 2D Image | PTC-209 | C17H13Br2N5OS

PTC-209

  • Molecular FormulaC17H13Br2N5OS
  • Average mass495.191 Da
  • Monoisotopic mass492.920746 Da
  • ChemSpider ID951407

More details:

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

2-Thiazolamine, N-(2,6-dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)- [ACD/Index Name]
315704-66-6 [RN]
MFCD02110649
N-(2,6-Dibrom-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(2,6-Dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(2,6-Dibromo-4-méthoxyphényl)-4-(2-méthylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
N-(2,6-dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-2-thiazolamine
N-(2,6-dibromo-4-methoxyphenyl)-4-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,3-thiazol-2-amine
PTC-209
315704-66-6 (free base)
More...

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

BAS 01247240 [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      BMI-1 inhibitor TargetMol T2345

    • Bio Activity:

      BMI-1 TargetMol T2345
      Bmi-1 inhibitor (IC50 ~ 0.5 ?M); irreversibly impairs colorectal cancer-initiating cell (CIC) growth. Reduces tumor growth in CIC xenograft assays and results in reduced potential of colorectal cancer cells to initiate tumors in vivo. Tocris Bioscience 5191
      Bmi-1 inhibitor (IC50 ~ 0.5 ?M); irreversibly impairs colorectal cancer-initiating cell (CIC) growth. Reduces tumor growth in CIC xenograft assays and results in reduced potential of colorectal cancer cells to initiate tumors in vivo. Tocris Bioscience 5191
      Bmi-1 inhibitor (IC50 ~ 0.5 muM); irreversibly impairs colorectal cancer-initiating cell (CIC) growth. Reduces tumor growth in CIC xenograft assays and results in reduced potential of colorectal cancer cells to initiate tumors in vivo. Tocris Bioscience 5191
      Bmi-1 inhibitor; antitumor Tocris Bioscience 5191
      Enzymes Tocris Bioscience 5191
      Ligases Tocris Bioscience 5191
      Others MedChem Express HY-15888
      Others TargetMol T2345
      PTC-209 is a specific inhibitor for BMI-1 with IC50 of 0.5 uM in in both GEMS reporter and ELISA assays. MedChem Express http://www.medchemexpress.com/FTI-277-hydrochloride.html, HY-15888
      PTC-209 is a specific inhibitor for BMI-1 with IC50 of 0.5 uM in in both GEMS reporter and ELISA assays. ;IC50 value: 0.5 uM [1];Target: BMI-1PTC-209 inhibited not only the UTR-mediated reporter expression but also endogenous BMI-1 expression in human colorectal HCT116 and human fibrosarcoma HT1080 tumor cells. PTC-209 caused no inhibition of cell growth or viability in HEK293 human embryonic kidney cells after overnight treatment and had limited effects on cell proliferation in HT1080 cells after a 48-h treatment. PTC-209 selectively reduced global ubiquitinated histone H2A (uH2A) but not total H2A and RING1A levels indicating its ability to specifically reduce PRC1 activity. Compound PTC-209 preferentially inhibits the proliferation of human lymphoma U937 and HT1080 tumor cells, whereas it is lesseffective in primary human peripheral blood mononuclear cells and human hematopoietic stem cells. MedChem Express HY-15888
      Ubiquitin E3 Ligases Tocris Bioscience 5191

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.772
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 629.07
ACD/KOC (pH 5.5): 3499.34
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 633.72
ACD/KOC (pH 7.4): 3525.24
Polar Surface Area: 93 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 266.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  0.01688
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2439
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7265  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2876
 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):  7.48E-009 Pa (5.61E-011 mm Hg)
  Log Koa (Koawin est  ): 21.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  401 
       Octanol/air (Koa) model:  1.64E+009 
   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 =  90.6565 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 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    :  8978
      Log Koc:  3.953 

 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 = 3.500 (BCF = 3164)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+015  hours   (5.27E+013 days)
    Half-Life from Model Lake :  1.38E+016  hours   (5.75E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       3.67e-008       2.83         1000       
   Water     2.06            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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