ChemSpider 2D Image | Pomalidomide | C13H11N3O4

Pomalidomide

  • Molecular FormulaC13H11N3O4
  • Average mass273.244 Da
  • Monoisotopic mass273.074951 Da
  • ChemSpider ID118785

More details:



Featured data source



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

19171-19-8 [RN]
1H-Isoindole-1,3(2H)-dione, 4-amino-2-(2,6-dioxo-3-piperidinyl)- [ACD/Index Name]
4-Amino-2-(2,6-dioxo-3-piperidinyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-Amino-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4-Amino-2-(2,6-dioxo-3-pipéridinyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
8873
D2UX06XLB5
pomalidomida [Spanish] [INN]
pomalidomide [French] [INN]
More...

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

CC-4047 [DBID]
IMiD 3 [DBID]
CC 4047 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45526]
    • Safety:

      20/21/22 Novochemy [NC-45526]
      20/21/36/37/39 Novochemy [NC-45526]
      GHS07; GHS09 Novochemy [NC-45526]
      H332; H403 Novochemy [NC-45526]
      L04AX06 Wikidata Q7227206
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45526]
      Warning Novochemy [NC-45526]
      Xn Novochemy [NC-45526]
    • Target Organs:

      TNF-alpha inhibitor TargetMol T2384
    • Chemical Class:

      An aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. ChEBI CHEBI:72690
    • Bio Activity:

      Apoptosis MedChem Express HY-10984
      Apoptosis TargetMol T2384
      Apoptosis ; MedChem Express HY-10984
      Cereblon ubiquitination inhibitor; also TNF-alpha inhibitor and antiangiogenic Tocris Bioscience 6302
      Enzymes Tocris Bioscience 6302
      Ligases Tocris Bioscience 6302
      Pomalidomide inhibits LPS-induced TNF-? release with IC50 of 13 nM.; IC50 Value: 13 nM; Target: TNF-alpha; in vitro: Pomalidomide inhibits lipopolysaccharide (LPS) stimulated TNF-alpha release in human PBMC and in human whole blood with IC50 values of 13 nM and 25 nM, respectively. MedChem Express HY-10984
      Potent TNF-alpha inhibitor (IC50 = 13 nM). Also potently inhibits IL-2 (EC50 = 8 nM). Thalidomide derivative. Binds cereblon and inhibits its ubiquitination. Exhibits antiproliferative effects in a Namalwa lymphoma cell line. Antiangiogenic. Tocris Bioscience 6302
      TNF-?? TargetMol T2384
      TNF-alpha MedChem Express HY-10984
      Ubiquitin E3 Ligases Tocris Bioscience 6302

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.37
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.36
Polar Surface Area: 110 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 174.0±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-016  (Modified Grain method)
    Subcooled liquid VP: 7.56E-013 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):  8313
       log Kow used: -1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4742e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -17.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3837
   Biowin2 (Non-Linear Model)     :   0.0585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0714
 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):  1.01E-010 Pa (7.56E-013 mm Hg)
  Log Koa (Koawin est  ): 16.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+004 
       Octanol/air (Koa) model:  9.1E+003 
   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 =  84.2672 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 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    :  10
      Log Koc:  1.000 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+016  hours   (8.843E+014 days)
    Half-Life from Model Lake : 2.315E+017  hours   (9.647E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.65e-006       3.05         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form