ChemSpider 2D Image | Mln8054 | C25H15ClF2N4O2

Mln8054

  • Molecular FormulaC25H15ClF2N4O2
  • Average mass476.862 Da
  • Monoisotopic mass476.085175 Da
  • ChemSpider ID9887370

More details:






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

4-{[9-Chlor-7-(2,6-difluorphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid [ACD/IUPAC Name]
869363-13-3 [RN]
Acide 4-{[9-chloro-7-(2,6-difluorophényl)-5H-pyrimido[5,4-d][2]benzazépin-2-yl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]- [ACD/Index Name]
BX854EHD63
Mln8054
[869363-13-3] [RN]
102587-50-8 [RN]
1203588-98-0 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Aurora Kinase MedChem Express HY-10180
      Cell Cycle/DNA Damage MedChem Express HY-10180
      Cell Cycle/DNA Damage; MedChem Express HY-10180
      MLN8054 is a potent and selective inhibitor of Aurora A with IC50 of 4 nM; exhibits more than 40-fold selective for Aurora A than Aurora B. MedChem Express
      MLN8054 is a potent and selective inhibitor of Aurora A with IC50 of 4 nM; exhibits more than 40-fold selective for Aurora A than Aurora B.; IC50 Value: 4 nM [1]; Target: Aurora A; in vitro: MLN8054 is an ATP-competitive, reversible inhibitor of recombinant Aurora A kinase with an IC50 of 4 nM, which shows >40-fold more selective inhibitory activity for Aurora A compared with Aurora B. MedChem Express HY-10180

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

Density: 1.5±0.1 g/cm3
Boiling Point: 694.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.1±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 596.02
ACD/KOC (pH 5.5): 1414.96
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 16.73
ACD/KOC (pH 7.4): 39.72
Polar Surface Area: 87 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 320.5±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.0007113
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3707e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -12.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6355
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  7.05E+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 =  62.1376 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 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    :  7.1E+005
      Log Koc:  5.851 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+011  hours   (7.869E+009 days)
    Half-Life from Model Lake :  2.06E+012  hours   (8.584E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000948        4.13         1000       
   Water     1.34            4.32e+003    1000       
   Soil      61.7            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.24e+004 hr




                    

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