ChemSpider 2D Image | Milciclib | C25H32N8O

Milciclib

  • Molecular FormulaC25H32N8O
  • Average mass460.575 Da
  • Monoisotopic mass460.269897 Da
  • ChemSpider ID16788113

More details:






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

1H-Pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-N,1,4,4-tetramethyl-8-[[4-(4-methyl-1-piperazinyl)phenyl]amino]- [ACD/Index Name]
802539-81-7 [RN]
9443
Milciclib [INN]
Milciclib [Spanish] [INN]
Milciclib [French] [INN]
Milciclibum [INN]
N,1,4,4-Tetramethyl-8-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]chinazolin-3-carboxamid [German] [ACD/IUPAC Name]
N,1,4,4-Tetramethyl-8-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide [ACD/IUPAC Name]
N,1,4,4-Tétraméthyl-8-{[4-(4-méthyl-1-pipérazinyl)phényl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

688000M8S8 [DBID]
UNII:688000M8S8 [DBID]
UNII-688000M8S8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      CDK MedChem Express HY-10424
      Cell Cycle/DNA Damage MedChem Express HY-10424
      Cell Cycle/DNA Damage; MedChem Express HY-10424
      PHA-848125(Milciclib) is a potent, ATP-competitive CDK inhibitor for CDK2 with IC50 of 45 nM; >3-fold more selective for CDK2 than CDK1, 2, 4, 5, and 7.; IC50 Value: 45 nM; Target: CDK2; in vitro: PHA-848125 inhibits, although with lower potency, the activities of cyclin H/CDK7, cyclin D1/CDK4, p35/CDK5, as well as cyclin E/CDK2 and cyclin B/CDK1 with IC50 values of 0.15, 0.16, 0.265, 0.363, 0.398 ?M, respectively. MedChem Express HY-10424

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 95.14
Polar Surface Area: 91 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 346.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.04269
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  739.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -18.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0351
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1956  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4823  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7249
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9704
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 22.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  7.62E+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 = 317.6779 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.242 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    :  4.155E+004
      Log Koc:  4.619 

 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 = 2.335 (BCF = 216.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+017  hours   (7.632E+015 days)
    Half-Life from Model Lake : 1.998E+018  hours   (8.326E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1.39e-008       0.808        1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr




                    

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