ChemSpider 2D Image | TR-14035 | C24H21Cl2NO5

TR-14035

  • Molecular FormulaC24H21Cl2NO5
  • Average mass474.333 Da
  • Monoisotopic mass473.079681 Da
  • ChemSpider ID8088394

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(2,6-Dichlorbenzoyl)amino]-3-(2',6'-dimethoxy-4-biphenylyl)propansäure [German] [ACD/IUPAC Name]
(2S)-2-[(2,6-Dichlorobenzoyl)amino]-3-(2',6'-dimethoxy-4-biphenylyl)propanoic acid [ACD/IUPAC Name]
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(2',6'-dimethoxybiphenyl-4-yl)propanoic acid (non-preferred name)
(2S)-2-[(2,6-DICHLOROPHENYL)FORMAMIDO]-3-{2',6'-DIMETHOXY-[1,1'-BIPHENYL]-4-YL}PROPANOIC ACID
232271-19-1 [RN]
Acide (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(2',6'-diméthoxy-4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]
TR-14035
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid
(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Integrin MedChem Express HY-15770
      Others MedChem Express HY-15770
      TR-14035 is a a dual alpha4beta7(IC50=7 nM)/alpha4beta1 (IC50=87 nM) integrin antagonist . MedChem Express
      TR-14035 is a a dual alpha4beta7(IC50=7 nM)/alpha4beta1 (IC50=87 nM) integrin antagonist .; IC50 Value: alpha(4)beta(7)/alpha(4)beta(1)=7/87 nM [1]; Target: integrin; TR14035 blocked the binding of human alpha(4)beta(7) to an (125)I-MAdCAM-Ig fusion protein with IC(50) values of 0.75 nM. MedChem Express HY-15770
      TR-14035 is a a dual alpha4beta7(IC50=7 nM)/alpha4beta1 (IC50=87 nM) integrin antagonist .;IC50 Value: alpha(4)beta(7)/alpha(4)beta(1)=7/87 nM [1];Target: integrin;TR14035 blocked the binding of human alpha(4)beta(7) to an (125)I-MAdCAM-Ig fusion protein with IC(50) values of 0.75 nM. TR14035 blocked binding of human alpha(4)beta(7)-expressing RPMI-8866 cells or murine mesenteric lymph node lymphocytes to MAdCAM-Ig with IC(50) values of 0.1 microM [2]. ;TR14035 blocked adhesion to HEVs [ED(50) of 0.01-0.1 mpk i.v.].;TR-14035 was taken up by rat and human hepatocytes by an apparently single saturable mechanism with K(m) of 6.7 and 2.1 microM, respectively, and taurocholate and digoxin reduced this uptake [3]. MedChem Express HY-15770

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 319.1±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 65.93
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.12
Polar Surface Area: 85 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 355.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.01167
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.6570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0118
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3946
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 21.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  3.33E+008 
   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 = 190.5980 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 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    :  2.651E+004
      Log Koc:  4.423 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+014  hours   (4.661E+012 days)
    Half-Life from Model Lake :  1.22E+015  hours   (5.084E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       3.06e-005       1.35         1000       
   Water     2.95            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  43.1            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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