ChemSpider 2D Image | KD 025 | C26H24N6O2

KD 025

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID10124479

More details:

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

2-(3-{4-[(2H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide
2-[3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)acetamide
2-{3-[4-(1H-Indazol-5-ylamino)-2-chinazolinyl]phenoxy}-N-isopropylacetamid [German] [ACD/IUPAC Name]
2-{3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phenoxy}-N-isopropylacetamide [ACD/IUPAC Name]
2-{3-[4-(1H-Indazol-5-ylamino)-2-quinazolinyl]phénoxy}-N-isopropylacétamide [French] [ACD/IUPAC Name]
2-{3-[4-(2H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide
911417-87-3 [RN]
Acetamide, 2-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenoxy]-N-(1-methylethyl)- [ACD/Index Name]
belumosudil
KD 025
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

834YJF89WO [DBID]
UNII:834YJF89WO [DBID]
UNII-834YJF89WO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Therapeutical Effect:

      To treat chronic graft-versus-host disease after failure of at least two prior lines of systemic therapy FDA Rezurock

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15307
      Cell Cycle/DNA Damage; TGF-beta/Smad; MedChem Express HY-15307
      ROCK MedChem Express HY-15307
      SLx-2119(KD-025) is a small molecule and selective inhibitor of ROCK2 with IC50 of 105 nM; > 200 fold selecivity over ROCK1(IC50 =24 uM); IC50 Value: 105 nM(ROCK2); 24 ?M(ROCK1) [1]; Target: ROCK2; in vitro: SLx-2119 selectively inhibits activity of human ROCK2 (IC50 = 105 nM), while effects on human ROCK1 in this cell-free system were minimal (IC50 = 24 ?M). MedChem Express HY-15307

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 211.48
ACD/KOC (pH 5.5): 1399.32
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.48
ACD/KOC (pH 7.4): 2259.52
Polar Surface Area: 105 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 343.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-018  (Modified Grain method)
    Subcooled liquid VP: 1.36E-014 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):  0.02036
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -20.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.4050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9519  (months      )
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3718
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2758
 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):  1.81E-012 Pa (1.36E-014 mm Hg)
  Log Koa (Koawin est  ): 24.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+006 
       Octanol/air (Koa) model:  2.05E+012 
   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 = 255.4193 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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    :  8.186E+005
      Log Koc:  5.913 

 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 = 2.671 (BCF = 468.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+019  hours   (7.392E+017 days)
    Half-Life from Model Lake : 1.935E+020  hours   (8.064E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       5.5e-008        1.01         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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