ChemSpider 2D Image | AZD5438 | C18H21N5O2S

AZD5438

  • Molecular FormulaC18H21N5O2S
  • Average mass371.457 Da
  • Monoisotopic mass371.141602 Da
  • ChemSpider ID20578901

More details:






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

276Z913G29
2-Pyrimidinamine, 4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine [ACD/IUPAC Name]
4-(1-Isopropyl-2-méthyl-1H-imidazol-5-yl)-N-[4-(méthylsulfonyl)phényl]-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-[4-(methylsulfonyl)phenyl]pyrimidin-2-amine
4-[2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine
602306-29-6 [RN]
AZD 5438
AZD5438
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1966
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1966
      no pictogram Axon Medchem 1966
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1966
      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 3968
      Warning Axon Medchem 1966
    • Target Organs:

      CDK inhibitor TargetMol T2506
    • Bio Activity:

      AZD5438 is a potent inhibitor of CDK1/2/9 with IC50 of 16 nM/6 nM/20 nM. MedChem Express http://www.medchemexpress.com/azd-5438.html, HY-10012
      CDK MedChem Express HY-10012
      CDK2;CDK1;CDK9 TargetMol T2506
      Cell Cycle/Checkpoint TargetMol T2506
      Cell Cycle/DNA Damage MedChem Express HY-10012
      Cell Cycle/DNA Damage; MedChem Express HY-10012
      Cyclin-dependent Kinase Tocris Bioscience 3968
      Enzymes Tocris Bioscience 3968
      Kinases Tocris Bioscience 3968
      Potent cyclin-dependent kinase (cdk) 1, 2 and 9 inhibitor Tocris Bioscience 3968
      Potent inhibitor of cyclin-dependent kinase (cdk) 1, 2 and 9 (IC50 values are 16, 6 and 20 nM respectively). Exhibits antiproliferative activity in human tumor cell lines. Blocks cell cycling at G2-M, S and G1 phases; reduces the proportion of actively cycling cells in vivo. Tocris Bioscience 3968
      Potent inhibitor of cyclin-dependent kinase (cdk) 1, 2 and 9 (IC50 values are 16, 6 and 20 nM respectively). Exhibits antiproliferative activity in human tumor cell lines. Blocks cell cycling at G2-M, S and G1 phases; reduces the proportion of actively cycling cells in vivo. Tocris Bioscience 3968

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.49
ACD/KOC (pH 5.5): 265.23
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.59
ACD/KOC (pH 7.4): 281.84
Polar Surface Area: 98 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 283.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.05E-010 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):  33.77
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3916
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1685  (months      )
   Biowin4 (Primary Survey Model) :   3.1349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5011
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8861
 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):  5.4E-008 Pa (4.05E-010 mm Hg)
  Log Koa (Koawin est  ): 12.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.6 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5024 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 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    :  2736
      Log Koc:  3.437 

 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 = 1.223 (BCF = 16.72)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.521E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.932E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0156          1.81         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement