ChemSpider 2D Image | NG 95 | C20H25ClN6O3

NG 95

  • Molecular FormulaC20H25ClN6O3
  • Average mass432.904 Da
  • Monoisotopic mass432.167664 Da
  • ChemSpider ID395631

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[[6-[(3-Chloro-4-carboxyphenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-1-butanol
212844-54-7 [RN]
2-Chlor-4-[(2-{[(2R)-1-hydroxy-3-methyl-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-4-[(2-{[(2R)-1-hydroxy-3-methyl-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoic acid [ACD/IUPAC Name]
2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid
2-Chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoic acid
Acide 2-chloro-4-[(2-{[(2R)-1-hydroxy-3-méthyl-2-butanyl]amino}-9-isopropyl-9H-purin-6-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]- [ACD/Index Name]
MFCD04118312 [MDL number]
NG 95
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025220-01 [DBID]
nchembio.87-comp25 [DBID]
NG-95 [DBID]
Tocris-1581 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold under license from the Regents of the University of California Tocris Bioscience 1581

    • Bio Activity:

      CDK MedChem Express HY-18299
      Cell Cycle/DNA Damage MedChem Express HY-18299
      Cell Cycle/DNA Damage; MedChem Express HY-18299
      Cyclin-dependent Kinase Tocris Bioscience 1581
      Cyclin-dependent kinase inhibitor Tocris Bioscience 1581
      Cyclin-dependent kinase inhibitor. IC50 values are 6, 6, 9, > 10,000, and 6 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. Selective over a range of othe r protein kinases (IC50 > 10,000 nM). Shown to have antiproliferative properties, mediated by p42/p44 MAPK. Tocris Bioscience 1581
      Cyclin-dependent kinase inhibitor. IC50 values are 6, 6, 9, > 10,000, and 6 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. Selective over a range of other protein kinases (IC50 > 10,000 nM). Shown to have antiproliferative properties, mediated by p42/p44 MAPK. Tocris Bioscience 1581
      Enzymes Tocris Bioscience 1581
      Kinases Tocris Bioscience 1581
      Purvalanol B(NG-95) is a cyclin-dependent kinase inhibitor with IC50 values of 6, 6, 9, MedChem Express http://www.medchemexpress.com/AZD2932.html
      Purvalanol B(NG-95) is a cyclin-dependent kinase inhibitor with IC50 values of 6, 6, 9, > 10,000, and 6 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. MedChem Express HY-18299
      Purvalanol B(NG-95) is a cyclin-dependent kinase inhibitor with IC50 values of 6, 6, 9, > 10,000, and 6 nM for cdc2/cyclin B, cdk2/cyclin A, cdk2/cyclin E, cdk4/cyclin D1 and cdk5-p35 respectively. ;IC50 Value: 6 nM(cdc2/cyclin B); 6 nM(cdk2/cyclin A); 9 nM(cdk2/cyclin E); 6 nM(cdk5-p35)[1];Target: cdc2/cyclin B; cdk2/cyclin E; cdk5-p35;In vitro: In vitro inhibitory activity against Cyclin-dependent kinase 1-cyclin B complex from starfish oocytes is 6 nM (IC50) [1]. In addition to CDK1, p42/p44 MAPK were found to be two major purvalanol-interacting proteins in five different mammalian cell lines (CCL39, PC12, HBL100, MCF-7 and Jurkat cells), suggesting the generality of the purvalanol/p42/p44 MAPK interaction. When cells were treated with purvalanol, p42/p44 MAPK and CDK1 activities were inhibited in a dose-dependent manner. Furthermore, purvalanol inhibited the nuclear accumulation of p42/p44 MAPK, an event dependent on the catalytic activity of these kinases [2].;In vivo: MedChem Express HY-18299

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.3±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 23.12
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.19
Polar Surface Area: 125 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 300.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-018  (Modified Grain method)
    Subcooled liquid VP: 4.07E-015 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):  0.7796
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.238E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2271
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0138  (months      )
   Biowin4 (Primary Survey Model) :   2.9782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4150
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8951
 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):  5.43E-013 Pa (4.07E-015 mm Hg)
  Log Koa (Koawin est  ): 22.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+006 
       Octanol/air (Koa) model:  8.26E+009 
   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 = 275.1453 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.989 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    :  118.9
      Log Koc:  2.075 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+017  hours   (7.475E+015 days)
    Half-Life from Model Lake : 1.957E+018  hours   (8.155E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.41e-005       0.933        1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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