ChemSpider 2D Image | ENMD-2076 | C21H25N7

ENMD-2076

  • Molecular FormulaC21H25N7
  • Average mass375.470 Da
  • Monoisotopic mass375.217133 Da
  • ChemSpider ID13169969

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]- [ACD/Index Name]
6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylvinyl]-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylvinyl]-4-pyrimidinamine [ACD/IUPAC Name]
6-(4-Méthyl-1-pipérazinyl)-N-(5-méthyl-1H-pyrazol-3-yl)-2-[(E)-2-phénylvinyl]-4-pyrimidinamine [French] [ACD/IUPAC Name]
934353-76-1 [RN]
ENMD-2076
ENMD-981693
(E)-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine
[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylvinyl]pyrimidin-4-yl]-(5-methyl-1H-pyrazol-3-yl)amine
1291074-87-7 [RN]
More...

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

J6U9WP10T7 [DBID]
UNII:J6U9WP10T7 [DBID]
UNII-J6U9WP10T7 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Aurora Kinase inhibitor TargetMol T2358

    • Bio Activity:

      Aurora A;FLT3/RET/VEGFR3 TargetMol T2358
      Aurora Kinase MedChem Express HY-10987A
      Aurora Kinase FLT3 MedChem Express HY-10987A
      Cell Cycle/Checkpoint TargetMol T2358
      Cell Cycle/DNA Damage MedChem Express HY-10987A
      Cell Cycle/DNA Damage; Protein Tyrosine Kinase/RTK; MedChem Express HY-10987A
      ENMD-2076 has selective activity against Aurora A and Flt3 with IC50 of 14 nM and 1.86 nM, 25-fold selective for Aurora A than over Aurora B and less potent to VEGFR2/KDR and VEGFR3, FGFR1 and FGFR2 and PDGFR?.; IC50 value: 14 nM (Aurora A); 1.86 nM (Flt3); 58.2 nM (VEGFR2) [1]; Target: Flt3; Aurora A; in vitro: ENMD-2076 indicates activity against multiple kinases involved in angiogenesis, including FLT3, RET, FLT4/VEGFR3, SRC, NTRK1, CSF1R/FMS, LCK, VEGFR2/KDR, FGFR1/2, and PDGFR? with IC50 from 1.86-120 nM. MedChem Express HY-10987A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.57
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 87.05
ACD/KOC (pH 7.4): 731.33
Polar Surface Area: 73 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 296.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-012  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  650.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -17.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1073
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5580  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5416
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1197
 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):  1.26E-007 Pa (9.42E-010 mm Hg)
  Log Koa (Koawin est  ): 19.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  1.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.5369 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 374.1369 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.010 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.584 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.588E+004
      Log Koc:  4.555 

 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 = 0.952 (BCF = 8.946)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+016  hours   (1.037E+015 days)
    Half-Life from Model Lake : 2.714E+017  hours   (1.131E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.74e-010       0.53         1000       
   Water     19.7            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 3.42e+003 hr

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