ChemSpider 2D Image | 3-Deazaneplanocin A | C12H14N4O3

3-Deazaneplanocin A

  • Molecular FormulaC12H14N4O3
  • Average mass262.265 Da
  • Monoisotopic mass262.106598 Da
  • ChemSpider ID65874

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-3-cyclopenten-1,2-diol [German] [ACD/IUPAC Name]
(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol [ACD/IUPAC Name]
(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxyméthyl)-3-cyclopentène-1,2-diol [French] [ACD/IUPAC Name]
(1s,2r,5r)-5-(4-amino-1h-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
(1S,2R,5R)-5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
102052-95-9 [RN]
3-Cyclopentene-1,2-diol, 5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- [ACD/Index Name]
3-Deazaneplanocin
3-Deazaneplanocin A [Wiki]
544SH4020S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032965 [DBID]
AIDS-032965 [DBID]
AVS-4275 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      3-Deazaneplanocin A (DZNep) is an attractive epigenetic anticancer agent through the inhibition of the cellular enhancer of zeste homolog 2 (EZH2) protein.; IC50 Value: 0.08-0.24 ?M(NSCLC cell) [2]; Target: EZH2; in vitro: The 3-deazaneplanocin A (DZNeP; 5 ?mol/L, 72-hour exposure) modulated EZH2 and H3K27me3 protein expression and synergistically enhanced the antiproliferative activity of gemcitabine, with combination index values of 0.2 (PANC-1), 0.3 (MIA-PaCa-2), and 0.7 (LPC006). MedChem Express HY-10442
      Cell Cycle/DNA Damage MedChem Express HY-10442
      Cell Cycle/DNA Damage; MedChem Express HY-10442
      EZH2 MedChem Express HY-10442
      EZH2 HMTase MedChem Express HY-10442

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

Density: 1.8±0.1 g/cm3
Boiling Point: 624.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.2±34.3 °C
Index of Refraction: 1.817
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.34
Polar Surface Area: 117 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 149.1±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  4.204e+005
       log Kow used: -1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.783E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.54  (KowWin est)
  Log Kaw used:  -16.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8651
   Biowin2 (Non-Linear Model)     :   0.6750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7411
 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):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 15.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  519 
   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 = 304.0357 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.330 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  29.82
      Log Koc:  1.475 

 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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+015  hours   (1.183E+014 days)
    Half-Life from Model Lake : 3.097E+016  hours   (1.29E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.53e-006       0.364        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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