ChemSpider 2D Image | VER-49009 | C19H18ClN3O4

VER-49009

  • Molecular FormulaC19H18ClN3O4
  • Average mass387.817 Da
  • Monoisotopic mass387.098572 Da
  • ChemSpider ID20120287

More details:

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

1H-Pyrazole-5-carboxamide, 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)- [ACD/Index Name]
3-(5-Chlor-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
3-(5-Chloro-2,4-dihydroxyphényl)-N-éthyl-4-(4-méthoxyphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide
940289-57-6 [RN]
Pyrazine, (chloromethyl)-
VER-49009
[558640-51-0] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. ChEBI CHEBI:47273

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15986
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-15986
      HSP MedChem Express HY-15986
      VER-49009 is a pyrazole compound that inhibits Hsp90 with an IC50 value of 47 nM. MedChem Express
      VER-49009 is a pyrazole compound that inhibits Hsp90 with an IC50 value of 47 nM.; IC50 value: 47 nM; Target: Hsp90; VER-49009 produces a cellular antiproliferative GI50 value of 685 nM when tested against a human cancer cell line panel. MedChem Express HY-15986
      VER-49009 is a pyrazole compound that inhibits Hsp90 with an IC50 value of 47 nM.;IC50 value: 47 nM;Target: Hsp90VER-49009 produces a cellular antiproliferative GI50 value of 685 nM when tested against a human cancer cell line panel. Consistent with inhibition of Hsp90, VER-49009 induces the expression of Hsp27 and Hsp72 while reducing the client proteins C-RAF, B-RAF, survivin, and PRMT5, causing cell cycle arrest and apoptosis. MedChem Express HY-15986

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 28.96
ACD/KOC (pH 5.5): 375.78
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 37.04
Polar Surface Area: 107 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 281.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-018  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  9.65
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -21.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9542
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1360  (months      )
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5003
 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):  8.95E-013 Pa (6.71E-015 mm Hg)
  Log Koa (Koawin est  ): 24.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+006 
       Octanol/air (Koa) model:  2.43E+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 = 180.7861 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.802E+004
      Log Koc:  4.580 

 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 = 2.146 (BCF = 140)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.298E+019  hours   (3.874E+018 days)
    Half-Life from Model Lake : 1.014E+021  hours   (4.227E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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-008       1.42         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement