ChemSpider 2D Image | bmh-21 | C21H20N4O2

bmh-21

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID2747847

More details:






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

12H-Benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide, N-[2-(dimethylamino)ethyl]-12-oxo- [ACD/Index Name]
896705-16-1 [RN]
bmh-21
MFCD27225377
N-[2-(Dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]chinazolin-4-carboxamid [German] [ACD/IUPAC Name]
N-[2-(Dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide [ACD/IUPAC Name]
N-[2-(Diméthylamino)éthyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide [French] [ACD/IUPAC Name]
N-[2-(Dimethylamino)ethyl]-12-oxo-2H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
12H-Benzo[g]pyrido[2, N-[2(dimethylamino)ethyl]-12-oxo
acetic acid, ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)
More...

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

CCRIS 4693 [DBID]
EU-0061988 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2462
      H303;H313;H317;H333;H334;H335;H384 Axon Medchem 2462
      no pictogram Axon Medchem 2462
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P351 Axon Medchem 2462
      Warning Axon Medchem 2462
    • Target Organs:

      RNA synthesis inhibitor TargetMol T1767
    • Bio Activity:

      BMH-21 is a small molecule DNA intercalator that binds ribosomal DNA and inhibits RNA polymerase I (Pol I) transcription; does not cause phosphorylation of H2AX. MedChem Express
      BMH-21 is a small molecule DNA intercalator that binds ribosomal DNA and inhibits RNA polymerase I (Pol I) transcription; does not cause phosphorylation of H2AX.; IC50 value: 10-90 nM(RPA195 IC50) [1]; Target: RNA Pol I inhibitor; in vitro: BMH-21 effects on the nucleolar stress response were independent of major DNA damage associated PI3-kinase pathways, ATM, ATR and DNA-PKcs. MedChem Express HY-12484
      BMH-21 is a small molecule DNA intercalator that binds ribosomal DNA and inhibits RNA polymerase I (Pol I) transcription; does not cause phosphorylation of H2AX.;IC50 value: 10-90 nM(RPA195 IC50) [1];Target: RNA Pol I inhibitor;In vitro: BMH-21 effects on the nucleolar stress response were independent of major DNA damage associated PI3-kinase pathways, ATM, ATR and DNA-PKcs. BMH-21 is a chemically unique DNA intercalator that has high bioactivity towards Pol I inhibition without activation or dependence of DNA damage stress [1]. MedChem Express HY-12484
      DNA Damage/DNA Repair TargetMol T1767
      DNA/RNA Synthesis MedChem Express HY-12484
      Enzymes Tocris Bioscience 5417
      Others MedChem Express HY-12484
      p53 pathway activator; induces expression of p53 target genes. Also RNA polymerase 1 inhibitor; promotes degradation of RPA194. Reduces viability of multiple tumor cell lines and attenuates tumor grow th of A375 melanoma cell xenografts in mice. Tocris Bioscience 5417
      p53 pathway activator; induces expression of p53 target genes. Also RNA polymerase 1 inhibitor; promotes degradation of RPA194. Reduces viability of multiple tumor cell lines and attenuates tumor growth of A375 melanoma cell xenografts in mice. Tocris Bioscience 5417
      Polymerases Tocris Bioscience 5417
      RNA Pol I TargetMol T1767
      RNA polymerase 1 inhibitor; also p53 pathway activator Tocris Bioscience 5417
      RNA/DNA Polymerase Tocris Bioscience 5417

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 97.11
Polar Surface Area: 65 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 280.3±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  1570
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5086.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.7409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.4506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2748
 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):  1.08E-008 Pa (8.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  1.27E+003 
   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 = 146.4502 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  6.331E+004
      Log Koc:  4.801 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.642E+013  hours   (2.351E+012 days)
    Half-Life from Model Lake : 6.155E+014  hours   (2.565E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.29e-006       1.67         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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