ChemSpider 2D Image | CCT129202 | C23H25ClN8OS

CCT129202

  • Molecular FormulaC23H25ClN8OS
  • Average mass497.016 Da
  • Monoisotopic mass496.156067 Da
  • ChemSpider ID17330498

More details:

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

1-Piperazineacetamide, 4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-N-2-thiazolyl- [ACD/Index Name]
2-(4-{6-Chlor-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}-1-piperazinyl)-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-{6-Chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}-1-piperazinyl)-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(4-{6-Chloro-2-[4-(diméthylamino)phényl]-1H-imidazo[4,5-b]pyridin-7-yl}-1-pipérazinyl)-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-(4-{6-chloro-2-[4-(dimethylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl}piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
942947-93-5 [RN]
CCT129202
CCT-129202
[942947-93-5] [RN]
2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8N349V9Q27 [DBID]
UNII:8N349V9Q27 [DBID]
UNII-8N349V9Q27 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aurora Kinase MedChem Express HY-12049
      CCT129202 is a Aurora kinase inhibitor with IC50 of 0.042 ? 0.022, 0.198 ? 0.05, and 0.227 ? 0.064 uM for Aurora A, Aurora B, and Aurora C, respectively.; IC50 Value: 0.042 ?M(Aurora A); 0.198 ?M(Aurora B); 0.227 ?M(Aurora C); Target: panAurora Kinase; in vitro: CCT129202 is an ATP-competitive inhibitor of recombinant Aurora A kinase with a Ki of 49.8 nM. MedChem Express HY-12049
      Cell Cycle/DNA Damage MedChem Express HY-12049
      Cell Cycle/DNA Damage; MedChem Express HY-12049

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 137.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.71
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 8.90
ACD/KOC (pH 7.4): 74.51
Polar Surface Area: 122 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 75.5±3.0 dyne/cm
Molar Volume: 348.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-019  (Modified Grain method)
    Subcooled liquid VP: 7.26E-016 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):  0.4479
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -25.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0756  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3067  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7015
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6398
 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):  9.68E-014 Pa (7.26E-016 mm Hg)
  Log Koa (Koawin est  ): 28.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+007 
       Octanol/air (Koa) model:  1.49E+016 
   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 = 517.7803 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.873 Min
   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    :  9.129E+005
      Log Koc:  5.960 

 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 = 2.206 (BCF = 160.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.484E+023  hours   (2.285E+022 days)
    Half-Life from Model Lake : 5.983E+024  hours   (2.493E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.57e-011       0.496        1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr

Click to predict properties on the Chemicalize site


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