ChemSpider 2D Image | CC-401 | C22H24N6O

CC-401

  • Molecular FormulaC22H24N6O
  • Average mass388.466 Da
  • Monoisotopic mass388.201172 Da
  • ChemSpider ID8605788

More details:

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

1H-Indazole, 3-[3-[2-(1-piperidinyl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
3-{3-[2-(1-Piperidinyl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazol [German] [ACD/IUPAC Name]
3-{3-[2-(1-Piperidinyl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole [ACD/IUPAC Name]
3-{3-[2-(1-Pipéridinyl)éthoxy]phényl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole [French] [ACD/IUPAC Name]
3-{3-[2-(piperidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole
395104-30-0 [RN]
CC-401
NOE38VQA1W
[395104-30-0] [RN]
154848-43-8 [RN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CC-401 is a second generation ATP-competitive anthrapyrazolone c-Jun N terminal kinase (JNK) inhibitor with potential antineoplastic activity. MedChem Express
      CC-401 is a second generation ATP-competitive anthrapyrazolone c-Jun N terminal kinase (JNK) inhibitor with potential antineoplastic activity.; IC50 value:; Target: JNK; In vitro: JNK inhibition decreased cytochrome c release, caspase 3 activation (P<0.05), and lipid peroxidation (P<0.05). MedChem Express HY-13022A
      CC-401 is a second generation ATP-competitive anthrapyrazolone c-Jun N terminal kinase (JNK) inhibitor with potential antineoplastic activity.;IC50 value:;Target: JNK;In vitro: JNK inhibition decreased cytochrome c release, caspase 3 activation (P<0.05), and lipid peroxidation (P<0.05). JNK inhibition also transiently blocked phosphorylation of c-Jun at 60 minutes after reperfusion (P<0.05) without affecting other MAPK signaling, including p-38 and Erk activation [1].;In vivo: In acute disease, CC-401 blocked JNK signaling and reduced proteinuria in the first 24 h. The transient neutrophil influx seen at 3 h of disease was not affected, however. Continued CC-401 treatment suppressed glomerular and tubulointerstitial damage usually seen at 14 days [2]. Administration of CC-401 to rats prior to bilateral renal I/R prevented acute renal failure and largely prevented tubular damage, leucocyte infiltration and upregulation of pro-inflammatory molecules. However, delaying CC-401 treatme MedChem Express HY-13022A
      JNK MedChem Express HY-13022A
      MAPK MedChem Express HY-13022A
      MAPK; MedChem Express HY-13022A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.0±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.74
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 13.89
ACD/KOC (pH 7.4): 101.65
Polar Surface Area: 83 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 304.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-015  (Modified Grain method)
    Subcooled liquid VP: 2.99E-012 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):  75.46
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -15.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4893
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0278  (months      )
   Biowin4 (Primary Survey Model) :   3.0764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3723
 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):  3.99E-010 Pa (2.99E-012 mm Hg)
  Log Koa (Koawin est  ): 18.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+003 
       Octanol/air (Koa) model:  3.51E+005 
   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 = 211.2270 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  1.91E+006
      Log Koc:  6.281 

 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 = 1.723 (BCF = 52.87)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.769E+013  hours   (1.987E+012 days)
    Half-Life from Model Lake : 5.202E+014  hours   (2.168E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       7.33e-005       1.22         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement