ChemSpider 2D Image | ulixertinib | C21H22Cl2N4O2

ulixertinib

  • Molecular FormulaC21H22Cl2N4O2
  • Average mass433.331 Da
  • Monoisotopic mass432.111969 Da
  • ChemSpider ID9893722

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

16ZDH50O1U
1H-Pyrrole-2-carboxamide, 4-[5-chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]- [ACD/Index Name]
4-[5-Chlor-2-(isopropylamino)-4-pyridinyl]-N-[(1S)-1-(3-chlorphenyl)-2-hydroxyethyl]-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-[5-Chloro-2-(isopropylamino)-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-[5-Chloro-2-(isopropylamino)-4-pyridinyl]-N-[(1S)-1-(3-chlorophényl)-2-hydroxyéthyl]-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
869886-67-9 [RN]
ulixertinib [INN]
ulixertinib [French] [INN]
ulixertinib [Spanish] [INN]
ulixertinibum [Latin] [INN]
More...

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

9969 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ERK MedChem Express HY-15816
      MAPK MedChem Express HY-15816
      MAPK; MedChem Express HY-15816
      VRT752271 is a pyrrole inhibitors of ERK protein kinase. MedChem Express
      VRT752271 is a pyrrole inhibitors of ERK protein kinase.; IC50 value: ; Target: ERK MedChem Express HY-15816
      VRT752271 is a pyrrole inhibitors of ERK protein kinase.;IC50 value: ;Target: ERK MedChem Express HY-15816

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.8±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 566.33
ACD/KOC (pH 5.5): 2930.85
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 812.60
ACD/KOC (pH 7.4): 4205.37
Polar Surface Area: 90 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 318.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-017  (Modified Grain method)
    Subcooled liquid VP: 7.58E-015 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):  0.3072
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  517.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -22.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1570
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4126
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0697
 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):  1.01E-012 Pa (7.58E-015 mm Hg)
  Log Koa (Koawin est  ): 26.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+006 
       Octanol/air (Koa) model:  6.84E+013 
   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 = 173.5299 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.787E+004
      Log Koc:  4.252 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.036E+020  hours   (2.098E+019 days)
    Half-Life from Model Lake : 5.494E+021  hours   (2.289E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       9.02e-010       1.48         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.78            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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