ChemSpider 2D Image | A-966492 | C18H17FN4O

A-966492

  • Molecular FormulaC18H17FN4O
  • Average mass324.352 Da
  • Monoisotopic mass324.138641 Da
  • ChemSpider ID17599373
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Benzimidazole-7-carboxamide, 2-[2-fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]- [ACD/Index Name]
2-{2-Fluor-4-[(2S)-2-pyrrolidinyl]phenyl}-1H-benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
2-{2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl}-1H-benzimidazole-4-carboxamide [ACD/IUPAC Name]
2-{2-Fluoro-4-[(2S)-2-pyrrolidinyl]phényl}-1H-benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
934162-61-5 [RN]
A-966492
(2-hydroxy-2-phenyl-ethyl) 4-methylbenzenesulfonate
(S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide
(S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzo[d]imidazole-7-carboxamide
[934162-61-5]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      A-966492 is a novel and potent inhibitor of PARP1 and PARP2 with Ki of 1 nM and 1.5 nM, respectively. MedChem Express
      A-966492 is a novel and potent inhibitor of PARP1 and PARP2 with Ki of 1 nM and 1.5 nM, respectively.; IC50 value: 1 nM/1.5 nM (Ki, PARP1/PARP2); Target: PARP inhibitor; A-966492 displayed excellent potency against the PARP-1 enzyme with a K(i) of 1 nM and an EC(50) of 1 nM in a whole cell assay. MedChem Express HY-10614
      A-966492 is a novel and potent inhibitor of PARP1 and PARP2 with Ki of 1 nM and 1.5 nM, respectively.;IC50 value: 1 nM/1.5 nM (Ki, PARP1/PARP2);Target: PARP inhibitorA-966492 displayed excellent potency against the PARP-1 enzyme with a K(i) of 1 nM and an EC(50) of 1 nM in a whole cell assay. A-966492 is orally bioavailable across multiple species, crosses the blood-brain barrier, and appears to distribute into tumor tissue. A-966492 also demonstrated good in vivo efficacy in a B16F10 subcutaneous murine melanoma model in combination with temozolomide and in an MX-1 breast cancer xenograft model both as a single agent and in combination with carboplatin. MedChem Express HY-10614
      Cell Cycle/DNA Damage MedChem Express HY-10614
      Cell Cycle/DNA Damage; MedChem Express HY-10614
      PARP MedChem Express HY-10614

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.0±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 84 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 242.8±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  99.16
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1471
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0457  (months      )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0232
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4540
 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):  2.69E-009 Pa (2.02E-011 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  4.37E+005 
   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 = 112.0198 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   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    :  2.48E+004
      Log Koc:  4.394 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+014  hours   (1.677E+013 days)
    Half-Life from Model Lake : 4.391E+015  hours   (1.829E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.36e-006       2.29         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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