ChemSpider 2D Image | MFCD02179211 | C19H25ClN6O

MFCD02179211

  • Molecular FormulaC19H25ClN6O
  • Average mass388.894 Da
  • Monoisotopic mass388.177826 Da
  • ChemSpider ID401707
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol [ACD/IUPAC Name]
(2R)-2-({6-[(3-Chlorophényl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-méthyl-1-butanol [French] [ACD/IUPAC Name]
(2R)-2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methylbutan-1-ol
(2R)-2-({6-[(3-Chlorphenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol [German] [ACD/IUPAC Name]
1-Butanol, 2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-, (2R)- [ACD/Index Name]
2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine
212844-53-6 [RN]
MFCD02179211
Purvalanol A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NG-60 [DBID]
AIDS007466 [DBID]
AIDS-007466 [DBID]
Lopac-P-4484 [DBID]
NCGC00015814-01 [DBID]
NCGC00025219-01 [DBID]
nchembio825-comp4 [DBID]
P4484_SIGMA [DBID]
Tocris-1580 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold under license from the Regents of the University of California Tocris Bioscience 1580
    • Target Organs:

      CDK inhibitor TargetMol T2059
    • Bio Activity:

      Cdc2/CyclinB;CDK2/CyclinE;CDK2/CyclinA;CDK4/CyclinD1 TargetMol T2059
      CDK MedChem Express HY-18299A
      Cell Cycle/Checkpoint TargetMol T2059
      Cell Cycle/DNA Damage MedChem Express HY-18299A
      Cell Cycle/DNA Damage; MedChem Express HY-18299A
      Cyclin-dependent Kinase Tocris Bioscience 1580
      Cyclin-dependent kinase inhibitor Tocris Bioscience 1580
      Cyclin-dependent kinase inhibitor. IC50 values are 4, 70, 35, 850 and 75 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. Reversibly arrests synchronised c ells in G1 and G2, and inhibits cell proliferation and cell death. Tocris Bioscience 1580
      Cyclin-dependent kinase inhibitor. IC50 values are 4, 70, 35, 850 and 75 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. Reversibly arrests synchronised cells in G1 and G2, and inhibits cell proliferation and cell death. Tocris Bioscience 1580
      Enzymes Tocris Bioscience 1580
      Kinases Tocris Bioscience 1580
      Purvalanol A(NG-60) is a potent, cell-permeable, and selective inhibitor of cyclin-dependent kinases (CDKs) with IC50 values of 4, 70, 35, 850, and 75 nM for cdc2/cyclin B, Cdk2/cyclin A, Cdk2/cyclin E, Cdk4/cyclin D1 and Cdk5-p35, respectively. MedChem Express
      Purvalanol A(NG-60) is a potent, cell-permeable, and selective inhibitor of cyclin-dependent kinases (CDKs) with IC50 values of 4, 70, 35, 850, and 75 nM for cdc2/cyclin B, Cdk2/cyclin A, Cdk2/cyclin E, Cdk4/cyclin D1 and Cdk5-p35, respectively.; IC50 value: [1] [2]; Target: CDKs inhibitor; in vitro: Purvalanol A reversibly arrests synchronized cells in the G1 and G2 phase of the cell cycle, inhibiting both cell proliferation and cell death [3]. MedChem Express HY-18299A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 310.9±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2059.02
ACD/KOC (pH 5.5): 8069.67
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2171.63
ACD/KOC (pH 7.4): 8511.01
Polar Surface Area: 88 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 290.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.5914
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.022E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0712
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0232  (months      )
   Biowin4 (Primary Survey Model) :   3.0340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6528
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2561
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 18.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  4.8E+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 = 339.5475 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.681 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    :  1329
      Log Koc:  3.124 

 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 = 2.061 (BCF = 115)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.426E+012  hours   (1.428E+011 days)
    Half-Life from Model Lake : 3.738E+013  hours   (1.557E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00125         0.756        1000       
   Water     8.09            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  6.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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