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ChemSpider 2D Image | Bicalutamide | C18H14F4N2O4S

Bicalutamide

  • Molecular FormulaC18H14F4N2O4S
  • Average mass430.373 Da
  • Monoisotopic mass430.061035 Da
  • ChemSpider ID2284

More details:



Featured data source



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

90357-06-5 [RN]
N-[4-Cyan-3-(trifluormethyl)phenyl]-3-[(4-fluorphenyl)sulfonyl]-2-hydroxy-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide [ACD/IUPAC Name]
N-[4-Cyano-3-(trifluorométhyl)phényl]-3-[(4-fluorophényl)sulfonyl]-2-hydroxy-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl- [ACD/Index Name]
UNII:A0Z3NAU9DP
(±)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
1185035-71-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5364666 [DBID]
ICI 176334 [DBID]
ICI-176334 [DBID]
LS-119125 [DBID]
NSC722665 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [B3209] , [B3210]
      H315 H319 H335 LKT Labs [B3209] , [B3210]
      Sold for research purposes only under agreement from AstraZeneca Tocris Bioscience 3389
      Xi LKT Labs [B3209] , [B3210]
    • Target Organs:

      Androgen Receptor antagonist TargetMol T0380
    • Therapeutical Effect:

      Androgen Antagonists,Antineoplastic Agents Sean Ekins
    • Drug Status:

      approved BIONET-Key Organics KS-1161
    • Bio Activity:

      Androgen Receptor Tocris Bioscience 3389
      Androgen Receptor MedChem Express HY-14249
      Androgen Receptor TargetMol T0380
      Bicalutamide(Casodex) is an oral non-steroidal anti-androgen for prostate cancer; binds to the androgen receptor. MedChem Express http://www.medchemexpress.com/milrinone.html
      Bicalutamide(Casodex) is an oral non-steroidal anti-androgen for prostate cancer; binds to the androgen receptor. ;IC50 Value: 0.16uM.;Target: Androgen receptorBicalutamide (BIC) is a drug of choice for the treatment of progressive androgen-dependent prostate cancer.;In vitro: Bicalutamide treatment of LNCaP/AR(cs) cells in absence of the synthetic androgen R1881 resulted in altered gene-expression consistent with its well-documented agonist activity in context of AR over-expression. In absence of R1881, bicalutamide partially activated VP16-AR-mediated transcription, indicative of AR binding to DNA. In LNCaP/AR-luc cells with a stably integrated AR-driven luciferase reporter construct, bicalutamide was unable to activate wtAR[1]. ARN-509 (IC50=16 nM) binds AR with 7- to 10-fold greater affinity than the clinically approved anti-androgen, bicalutamide (median IC50=160 nM), and competes for the same binding-site in the ligand-binding pocket of the receptor. ;In vivo: Ridaforolim MedChem Express HY-14249
      Endocrinology/ Hormones TargetMol T0380
      Non-steroidal androgen receptor antagonist Tocris Bioscience 3389
      Nuclear Receptors Tocris Bioscience 3389
      Orally active non-steroidal androgen receptor antagonist (IC50 = 190 nM). Displays peripheral selectivity and does not effect serum levels of LH and testosterone. Exhibits potent anticancer activity i n vivo. Tocris Bioscience 3389
      Orally active non-steroidal androgen receptor antagonist (IC50 = 190 nM). Displays peripheral selectivity and does not effect serum levels of LH and testosterone. Exhibits potent anticancer activity in vivo. Tocris Bioscience 3389

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

Density: 1.5±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.1±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.42
ACD/KOC (pH 5.5): 567.65
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.41
ACD/KOC (pH 7.4): 567.58
Polar Surface Area: 116 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 282.8±5.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  11.75
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7876
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 15.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  425 
   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 =  29.9366 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.287 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    :  706.5
      Log Koc:  2.849 

 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 = 1.069 (BCF = 11.72)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.307E+011  hours   (1.795E+010 days)
    Half-Life from Model Lake : 4.699E+012  hours   (1.958E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00747         8.58         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 3.82e+003 hr




                    

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