ChemSpider 2D Image | BIBR 1532 | C21H17NO3

BIBR 1532

  • Molecular FormulaC21H17NO3
  • Average mass331.365 Da
  • Monoisotopic mass331.120850 Da
  • ChemSpider ID8103164

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-3-(naphthalen-2-yl)but-2-enamido]benzoic acid
2-[[3-(2-naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
2-{[(2E)-3-(2-Naphthyl)-2-butenoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[(2E)-3-(2-Naphthyl)-2-butenoyl]amino}benzoic acid [ACD/IUPAC Name]
2-{[(2E)-3-(2-Naphthyl)but-2-enoyl]amino}benzoic acid
2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
321674-73-1 [RN]
Acide 2-{[(2E)-3-(2-naphtyl)-2-butenoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2E)-3-(2-naphthalenyl)-1-oxo-2-buten-1-yl]amino]- [ACD/Index Name]
BIBR 1532
More...

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

PubChem Substance ID 329825761 [DBID]
R 33812 | [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 100 mg/mL Ethanol MedChem Express HY-17353
      ethanol?20 mg/ml? acetone?1 mg/ml? DMSO?5 mg/ml MedChem Express HY-17353
      Soluble to 100 mM in DMSO and to 25 mM in ethanol Tocris Bioscience 2981
  • Miscellaneous

    • Target Organs:

      Telomerase inhibitor TargetMol T2380

    • Bio Activity:

      BIBR 1532 is a potent, selective, non-competitive telomerase inhibitor with IC50 of 100 nM. MedChem Express
      BIBR 1532 is a potent, selective, non-competitive telomerase inhibitor with IC50 of 100 nM.; IC50 Value: 100 nM; Target: Telomerase; BIBR 1532 is a selective telomerase inhibitor (IC50 values are 93, > 100000 and > 100000 nM for human telomerase, human RNA polymerase I and human RNA polymerase II + III respectively). MedChem Express HY-17353
      BIBR 1532 is a potent, selective, non-competitive telomerase inhibitor with IC50 of 100 nM.;IC50 Value: 100 nM;Target: TelomeraseBIBR 1532 is a selective telomerase inhibitor (IC50 values are 93, > 100000 and > 100000 nM for human telomerase, human RNA polymerase I and human RNA polymerase II + III respectively). Studies indicate that BIBR 1532 inhibits the reverse transcriptase of telomerase, hTERT, and shortens the length of the telomere. In addition, reports indicate that BIBR 1532 has the ability to stop cell proliferation in lung cancer cell studies after 120 days. BIBR 1532 causes telomere shortening in exponentially growing NCI-H460 lung carcinoma cells and eventual growth arrest. MedChem Express HY-17353
      Cell Cycle/DNA Damage MedChem Express HY-17353
      Cell Cycle/DNA Damage; MedChem Express HY-17353
      DNA Damage/DNA Repair TargetMol T2380
      Enzymes Tocris Bioscience 2981
      Polymerases Tocris Bioscience 2981
      Selective telomerase inhibitor Tocris Bioscience 2981
      Selective telomerase inhibitor (IC50 values are 93, > 100000 and > 100000 nM for human telomerase, human RNA polymerase I and human RNA polymerase II + III respectively). Causes telomere shortening in exponentially growing NCI-H460 lung carcinoma cells and eventual growth arrest. Tocris Bioscience 2981
      Selective telomerase inhibitor (IC50 values are 93, > 100000 and > 100000 nM for human telomerase, human RNA polymerase I and human RNA polymerase II + III respectively). Causes telomere shortening in exponentially growing NCI-H460 lung carcinoma cells and eventual growth arrest. Tocris Bioscience 2981
      Telomerase Tocris Bioscience 2981
      Telomerase MedChem Express HY-17353
      telomerase TargetMol T2380

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±29.6 °C
Index of Refraction: 1.698
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 88.36
ACD/KOC (pH 5.5): 252.78
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 16.38
Polar Surface Area: 66 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 257.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-010 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):  0.1088
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -13.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9768
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6690
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  6.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1734 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4862
      Log Koc:  3.687 

 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: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+012  hours   (9.89E+010 days)
    Half-Life from Model Lake : 2.589E+013  hours   (1.079E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       5.57e-006       1.32         1000       
   Water     4.45            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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