ChemSpider 2D Image | ZM336372 | C23H23N3O3

ZM336372

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID5528

More details:






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

208260-29-1 [RN]
3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]-benzamide
3-(Dimethylamino)-N-{3-[(4-hydroxybenzoyl)amino]-4-methylphenyl}benzamid [German] [ACD/IUPAC Name]
3-(Dimethylamino)-N-{3-[(4-hydroxybenzoyl)amino]-4-methylphenyl}benzamide [ACD/IUPAC Name]
3-(Diméthylamino)-N-{3-[(4-hydroxybenzoyl)amino]-4-méthylphényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]- [ACD/Index Name]
MFCD02683971 [MDL number]
N-(5-(3-dimethylaminobenzamido)-2-methylphenyl)-4-hydroxybenzamide
ZM336372
[208260-29-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZM 336372 [DBID]
Bio1_000368 [DBID]
Bio1_000857 [DBID]
Bio1_001346 [DBID]
Bio2_000460 [DBID]
Bio2_000940 [DBID]
CCRIS 4693 [DBID]
KBio2_000580 [DBID]
KBio2_003148 [DBID]
KBio2_005716 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of AstraZeneca Ltd Tocris Bioscience 1321
    • Target Organs:

      Raf inhibitor TargetMol T1851
    • Bio Activity:

      C-Raf TargetMol T1851
      Enzymes Tocris Bioscience 1321
      Kinases Tocris Bioscience 1321
      MAPK MedChem Express HY-13343
      MAPK Signaling TargetMol T1851
      MAPK; MedChem Express HY-13343
      Potent, selective c-Raf inhibitor Tocris Bioscience 1321
      Potent, selective inhibitor of c-Raf in vitro (IC50 = 70 nM for inhibition of human c-Raf). Shows 10-fold selectivity over B-Raf. Also inhibits SAPK2/p38 (IC50 = 2 ?M). Selective over 17 other protein kinases including PKA, PKC, p42 MAPK, CDK1 and SAPK1/JNK (up to 50 ?M). Also available as part of the MAPK Cascade Inhibitor Tocriset?. Tocris Bioscience 1321
      Potent, selective inhibitor of c-Raf in vitro (IC50 = 70 nM for inhibition of human c-Raf). Shows 10-fold selectivity over B-Raf. Also inhibits SAPK2/p38 (IC50 = 2 ?M). Selective over 17 other protein kinases including PKA, PKC, p42 MAPK, CDK1 and SAPK1/JNK (up to 50 ?M). Also available as part of the MAPK Cascade Inhibitor Tocriset™. Tocris Bioscience 1321
      Potent, selective inhibitor of c-Raf in vitro (IC50 = 70 nM for inhibition of human c-Raf). Shows 10-fold selectivity over B-Raf. Also inhibits SAPK2/p38 (IC50 = 2 muM). Selective over 17 other protein kinases including PKA, PKC, p42 MAPK, CDK1 and SAPK1/JNK (up to 50 muM). Also available as part of the MAPK Cascade Inhibitor Tocriset?. Tocris Bioscience 1321
      Raf MedChem Express HY-13343
      Raf Kinase Tocris Bioscience 1321
      ZM 336372 is a potent and selective c-Raf inhibitor with IC50 of 70 nM, 10-fold selectivity over B-RAF, no inhibition to PKA/B/C, AMPK, p70S6, etc. MedChem Express
      ZM 336372 is a potent and selective c-Raf inhibitor with IC50 of 70 nM, 10-fold selectivity over B-RAF, no inhibition to PKA/B/C, AMPK, p70S6, etc.; IC50 value: 70 nM [1]; Target: c-Raf; in vitro: ZM 336372 shows 10-fold selectivity over B-Raf. MedChem Express HY-13343

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 246.8±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 565.81
ACD/KOC (pH 5.5): 3232.01
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 488.81
ACD/KOC (pH 7.4): 2792.15
Polar Surface Area: 82 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 299.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  31.19
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -16.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9477
   Biowin2 (Non-Linear Model)     :   0.8932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9568  (months      )
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0812
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8744
 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):  2.64E-011 Pa (1.98E-013 mm Hg)
  Log Koa (Koawin est  ): 19.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  9.2E+006 
   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 = 202.8056 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  3.559E+004
      Log Koc:  4.551 

 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 = 1.678 (BCF = 47.63)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+015  hours   (6.003E+013 days)
    Half-Life from Model Lake : 1.572E+016  hours   (6.549E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       3.68e-005       1.27         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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