ChemSpider 2D Image | 4-{[5-AMINO-1-(2,6-DIFLUOROBENZOYL)-1,2,4-TRIAZOL-3-YL]AMINO}BENZENESULFONAMIDE | C15H12F2N6O3S

4-{[5-AMINO-1-(2,6-DIFLUOROBENZOYL)-1,2,4-TRIAZOL-3-YL]AMINO}BENZENESULFONAMIDE

  • Molecular FormulaC15H12F2N6O3S
  • Average mass394.356 Da
  • Monoisotopic mass394.065979 Da
  • ChemSpider ID4487941

More details:

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

4-{[5-Amino-1-(2,6-difluorbenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[5-AMINO-1-(2,6-DIFLUOROBENZOYL)-1,2,4-TRIAZOL-3-YL]AMINO}BENZENESULFONAMIDE
4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide
4-{[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
443797-96-4 [RN]
Benzenesulfonamide, 4-[[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]- [ACD/Index Name]
(3R)-3-(cyclohexylmethyl)-4-methoxy-4-oxo-butanoate
[443797-96-4] [RN]
4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74GK72DON8 [DBID]
JNJ-7706621 [DBID]
RWJ-387252 [DBID]
UNII:74GK72DON8 [DBID]
UNII-74GK72DON8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aurora Kinase MedChem Express HY-10329
      Aurora Kinase CDK MedChem Express HY-10329
      Cell Cycle/DNA Damage MedChem Express HY-10329
      Cell Cycle/DNA Damage; MedChem Express HY-10329
      JNJ-7706621 is pan-CDK inhibitor with the highest potency on CDK1/2 with IC50 of 9 nM/4 nM and showing >6-fold selectivity for CDK1/2 than CDK3/4/6; also potently inhibits Aurora A/B and has no activity on Plk1 and Wee1.; IC50 Value: 9 nM(CDK1/Cyclin B); 4 nM(CDK2/Cyclin A); 3 nM(CDK2/Cyclin E); 11 nM (Aurora-A) ; Target: CDK1/2; Aurora A/B; in vitro: JNJ-7706621 shows some inhibition to VEGF-R2, FGF-R2, and GSK3?, with IC50 of 154-254 nM. MedChem Express HY-10329

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

Density: 1.7±0.1 g/cm3
Boiling Point: 676.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 363.0±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 53.71
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.46
Polar Surface Area: 154 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 230.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  134.3
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -16.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  9.24E-008 Pa (6.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  2.56E+005 
   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 =  34.2218 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.019E+004
      Log Koc:  4.480 

 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 = 0.556 (BCF = 3.596)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+015  hours   (4.845E+013 days)
    Half-Life from Model Lake : 1.268E+016  hours   (5.285E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.26e-008       7.5          1000       
   Water     33.9            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.24e+003 hr

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