ChemSpider 2D Image | L189 | C11H10N4OS

L189

  • Molecular FormulaC11H10N4OS
  • Average mass246.288 Da
  • Monoisotopic mass246.057526 Da
  • ChemSpider ID720390

  • Double-bond stereo - Double-bond stereo

More details:

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

4(1H)-Pyrimidinone, 6-amino-2,3-dihydro-5-[[(1E)-phenylmethylene]amino]-2-thioxo- [ACD/Index Name]
4-pyrimidinol, 6-amino-2-mercapto-5-[[(1E)-phenylmethylene]amino]-
64232-83-3 [RN]
6-Amino-5-[(E)-benzylidenamino]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-5-[(E)-benzylideneamino]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-5-[(E)-benzylidèneamino]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-5-[(E)-benzylideneamino]-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
6-Amino-5-{[(E)-phenylmethylene]amino}-2-sulfanylpyrimidin-4-ol
L189
(E)-6-amino-5-(benzylideneamino)-2-mercaptopyrimidin-4-ol
More...

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

AC-907/34129012 [DBID]
ZINC00343531 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      DNA ligase I, III and IV inhibitor Tocris Bioscience 3561
      DNA ligase I, III and IV inhibitor (IC50 values are 5, 9 and 5 ?M respectively) that blocks DNA binding (Ki = 5 ?M for DNA ligase I). Preferentially inhibits step 2 of the ligation reaction, and inhib its base excision repair (BER) and non-homologous end joining (NHEJ). Specifically sensitizes cancer cells to DNA damage and increases the cytotoxicity of DNA-damaging agents. Tocris Bioscience 3561
      DNA ligase I, III and IV inhibitor (IC50 values are 5, 9 and 5 ?M respectively) that blocks DNA binding (Ki = 5 ?M for DNA ligase I). Preferentially inhibits step 2 of the ligation reaction, and inhibits base excision repair (BER) and non-homologous end joining (NHEJ). Specifically sensitizes cancer cells to DNA damage and increases the cytotoxicity of DNA-damaging agents. Tocris Bioscience 3561
      DNA ligase I, III and IV inhibitor (IC50 values are 5, 9 and 5 muM respectively) that blocks DNA binding (Ki = 5 muM for DNA ligase I). Preferentially inhibits step 2 of the ligation reaction, and inhibits base excision repair (BER) and non-homologous end joining (NHEJ). Specifically sensitizes cancer cells to DNA damage and increases the cytotoxicity of DNA-damaging agents. Tocris Bioscience 3561
      DNA Ligases Tocris Bioscience 3561
      DNA/RNA Synthesis MedChem Express HY-15588
      Enzymes Tocris Bioscience 3561
      L189 is a novel human DNA ligase inhibitor, inhibits hLigI/III/IV with IC50 of 5/9/5 ?M.; IC50 value: 5/9/5 ?M (for hLigI/III/IV); Target: DNA ligase; in vitro: L189 is a competitive inhibitor with respect to nicked DNA. MedChem Express HY-15588
      Ligases Tocris Bioscience 3561
      Others MedChem Express HY-15588

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.726
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.26
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.25
Polar Surface Area: 112 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 169.6±7.0 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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  5616
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8310.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.175E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -9.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3325
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2973
   Biowin6 (MITI Non-Linear Model):   0.0967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3483
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 10.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  0.00557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3819 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.2
      Log Koc:  2.805 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+008  hours   (6.175E+006 days)
    Half-Life from Model Lake : 1.617E+009  hours   (6.736E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00587         2.42         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1e+003 hr

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