ChemSpider 2D Image | AT7519 | C16H17Cl2N5O2

AT7519

  • Molecular FormulaC16H17Cl2N5O2
  • Average mass382.245 Da
  • Monoisotopic mass381.075928 Da
  • ChemSpider ID9512977

More details:

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

1H-Pyrazole-3-carboxamide, 4-[(2,6-dichlorobenzoyl)amino]-N-4-piperidinyl- [ACD/Index Name]
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
4-[(2,6-Dichlorbenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzoyl)amino]-N-(4-pipéridinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzoyl)amino]-N-4-piperidinyl-1H-pyrazole-3-carboxamide
844442-38-2 [RN]
AT7519
AT-7519
X1BF92PW9T
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. ChEBI CHEBI:91326

    • Bio Activity:

      AT7519 is a multi-CDK inhibitor for CDK1, 2, 4, 6 and 9 with IC50 of 10-210 nM; less potent to CDK3 and little active to CDK7. MedChem Express http://www.medchemexpress.com/imatinib-mesylate.html, HY-50940
      CDK MedChem Express HY-50940
      Cell Cycle/DNA Damage MedChem Express HY-50940
      Cell Cycle/DNA Damage; MedChem Express HY-50940

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

Density: 1.5±0.1 g/cm3
Boiling Point: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 99 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 257.4±5.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  53.07
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -17.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7749
   Biowin2 (Non-Linear Model)     :   0.5106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8573  (months      )
   Biowin4 (Primary Survey Model) :   3.4197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0019
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7492
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 19.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  6.08E+006 
   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 = 304.7278 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.272 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  331.5
      Log Koc:  2.521 

 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 = 0.987 (BCF = 9.698)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.482E+015  hours   (3.117E+014 days)
    Half-Life from Model Lake : 8.162E+016  hours   (3.401E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.03e-007       0.842        1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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