ChemSpider 2D Image | Palbociclib | C24H29N7O2

Palbociclib

  • Molecular FormulaC24H29N7O2
  • Average mass447.533 Da
  • Monoisotopic mass447.238281 Da
  • ChemSpider ID4487437

More details:






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

571190-30-2 [RN]
6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one
6-Acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
6-Acetyl-8-cyclopentyl-5-methyl-2-{[5-(1-piperazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-Acétyl-8-cyclopentyl-5-méthyl-2-{[5-(1-pipérazinyl)-2-pyridinyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
9802
G9ZF61LE7G
Ibrance [Trade name]
Palbociclib [Spanish] [INN]
More...

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

CCRIS 4693 [DBID]
PD 0332991 [DBID]
PD-0332991 [DBID]
PD-332991 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-14812]
    • Safety:

      20/21/22 Novochemy [NC-14812]
      20/21/36/37/39 Novochemy [NC-14812]
      GHS07; GHS09 Novochemy [NC-14812]
      H332; H403 Novochemy [NC-14812]
      P332+P313; P305+P351+P338 Novochemy [NC-14812]
      R52/53 Novochemy [NC-14812]
      Warning Novochemy [NC-14812]
    • Target Organs:

      CDK inhibitor TargetMol T1785
    • Chemical Class:

      A member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-<ital>d</ital>]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. ChEBI CHEBI:85993
    • Bio Activity:

      CDK MedChem Express HY-50767
      CDKs;EGFR;PDGFR;VEGFR;AMPK TargetMol T1785
      Cell Cycle/Checkpoint TargetMol T1785
      Cell Cycle/DNA Damage MedChem Express HY-50767
      Cell Cycle/DNA Damage; MedChem Express HY-50767
      Palbociclib(PD-0332991) is a highly specific inhibitor of Cdk4 (IC50=11 nM) and Cdk6 (IC50=16 nM), having no activity against a panel of 36 additional protein kinases. MedChem Express
      Palbociclib(PD-0332991) is a highly specific inhibitor of Cdk4 (IC50=11 nM) and Cdk6 (IC50=16 nM), having no activity against a panel of 36 additional protein kinases.; IC50 value: 11 nM/16 nM (Cdk4/Cdk6) [1]; Target: Cdk4/Cdk6; in vitro: ATP competitive inhibitor of Cdk4. MedChem Express HY-50767

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

Density: 1.3±0.1 g/cm3
Boiling Point: 711.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 384.1±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 103 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 340.7±3.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  0.4716
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -21.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3117
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4137
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1195
 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):  9.12E-010 Pa (6.84E-012 mm Hg)
  Log Koa (Koawin est  ): 25.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+003 
       Octanol/air (Koa) model:  6.24E+012 
   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 = 197.6900 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   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    :  1.058E+004
      Log Koc:  4.024 

 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 = 2.469 (BCF = 294.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.753E+019  hours   (4.064E+018 days)
    Half-Life from Model Lake : 1.064E+021  hours   (4.433E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       5.42e-012       0.474        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr




                    

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