ChemSpider 2D Image | Tenovin-1 | C20H23N3O2S

Tenovin-1

  • Molecular FormulaC20H23N3O2S
  • Average mass369.480 Da
  • Monoisotopic mass369.151093 Da
  • ChemSpider ID875023

More details:

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

380315-80-0 [RN]
Benzamide, N-[[[4-(acetylamino)phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
BIQ6AID2B7
N-[(4-acetamidoanilino)-sulfanylidenemethyl]-4-tert-butylbenzamide
N-[(4-Acetamidophenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[(4-Acetamidophenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[(4-Acétamidophényl)carbamothioyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-[(4-Acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide
N-[4-({[(4-tert-butylbenzoyl)amino]carbothioyl}amino)phenyl]acetamide
N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]acetamide
More...

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

ZINC00674444 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Mdm2 inhibitor;p53 inhibitor TargetMol T1919

    • Bio Activity:

      Apoptosis TargetMol T1919
      Cell Cycle/DNA Damage MedChem Express HY-13423
      Cell Cycle/DNA Damage; MedChem Express HY-13423
      Enzymes Tocris Bioscience 3365
      Ligases Tocris Bioscience 3365
      MDM2/p53 TargetMol T1919
      p53 activator that protects against MDM2-mediated p53 degradation. Elevates levels of p53 and p21CIP/WAF1 and induces expression from an endogenous p53-dependent promoter. Exhibits potent antiprolifer ative activity in vitro. Tocris Bioscience 3365
      p53 activator that protects against MDM2-mediated p53 degradation. Elevates levels of p53 and p21CIP/WAF1 and induces expression from an endogenous p53-dependent promoter. Exhibits potent antiproliferative activity in vitro. Tocris Bioscience 3365
      Protects against MDM2-mediated p53 degradation Tocris Bioscience 3365
      Sirtuin MedChem Express HY-13423
      Tenovin-1 is a inhibitor of SIRT1 and SIRT2; activator of p21 and p53. MedChem Express
      Tenovin-1 is a inhibitor of SIRT1 and SIRT2; activator of p21 and p53.; IC50 Value:; Target: Sirtuin; Tenovin-1 is a compound that belongs to the class of Tenovins, and inhibits SIRT1 and SIRT2. MedChem Express HY-13423
      Ubiquitin E3 Ligases Tocris Bioscience 3365

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.32
ACD/KOC (pH 5.5): 921.78
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 90.52
ACD/KOC (pH 7.4): 857.43
Polar Surface Area: 102 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 298.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.36E-011 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):  0.697
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.556E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0182
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.7775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2835
 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):  7.15E-009 Pa (5.36E-011 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  420 
       Octanol/air (Koa) model:  708 
   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 =  32.3350 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.969 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    :  1562
      Log Koc:  3.194 

 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 = 2.754 (BCF = 567.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+009  hours   (1.79E+008 days)
    Half-Life from Model Lake : 4.686E+010  hours   (1.952E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0271          7.94         1000       
   Water     8.3             1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.01            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

Click to predict properties on the Chemicalize site


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