ChemSpider 2D Image | Betrixaban | C23H22ClN5O3

Betrixaban

  • Molecular FormulaC23H22ClN5O3
  • Average mass451.905 Da
  • Monoisotopic mass451.141113 Da
  • ChemSpider ID18981107

More details:






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

330942-05-7 [RN]
74RWP7W0J9
8950
benzamide, N-(5-chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxy- [ACD/Index Name]
betrixabán [French] [INN]
bétrixaban [French] [INN]
betrixabanum [Latin] [INN]
N-(5-Chlor-2-pyridinyl)-2-{[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino}-5-methoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-2-{[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino}-5-methoxybenzamide [ACD/IUPAC Name]
More...

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

PRT054021 [DBID]
PRT 054021 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Betrixaban (PRT-054021) is a highly potent, selective, and orally efficacious factor Xa inhibitor with IC50 of 1.2 nM(inhibition of Factor 10a). MedChem Express
      Betrixaban (PRT-054021) is a highly potent, selective, and orally efficacious factor Xa inhibitor with IC50 of 1.2 nM(inhibition of Factor 10a).; IC50 value: 1.2 nM [1]; Target: Factor Xa; Betrixaban (PRT-054021) is an anticoagulant drug which acts as a direct factor Xa inhibitor. MedChem Express HY-10268
      Betrixaban (PRT-054021) is a highly potent, selective, and orally efficacious factor Xa inhibitor with IC50 of 1.2 nM(inhibition of Factor 10a).;IC50 value: 1.2 nM [1];Target: Factor XaBetrixaban (PRT-054021) is an anticoagulant drug which acts as a direct factor Xa inhibitor. It is potent, orally active and highly selective for factor Xa, being selected from a group of similar compounds for its low hERG affinity. Betrixaban has undergone human clinical trials for prevention of embolism after knee surgery, and prevention of stroke following atrial fibrillation, with promising results.Betrixaban, the fifth novel oral anticoagulant in line for the Food and Drug Administration (FDA) approval, possesses some unique pharmacokinetic characteristics in comparison with the currently available novel anticoagulants, including limited renal excretion, minimal metabolism through the cytochrome p450 system and a long half-life. This pharmacokinetic profile may allow greater flexibility for u MedChem Express HY-10268
      Factor Xa MedChem Express HY-10268
      Metabolism/Protease MedChem Express HY-10268
      Metabolism/Protease; MedChem Express HY-10268

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 123.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 12.51
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 12.65
Polar Surface Area: 107 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 346.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 1.75E-013 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):  0.7359
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -19.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.6385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1277
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0759
 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):  2.33E-011 Pa (1.75E-013 mm Hg)
  Log Koa (Koawin est  ): 23.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  1.05E+011 
   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 =  83.7539 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 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    :  3.583E+004
      Log Koc:  4.554 

 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 = 2.270 (BCF = 186.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+018  hours   (1.253E+017 days)
    Half-Life from Model Lake :  3.28E+019  hours   (1.367E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.39e-009       3.06         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr




                    

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