ChemSpider 2D Image | Galunisertib | C22H19N5O

Galunisertib

  • Molecular FormulaC22H19N5O
  • Average mass369.419 Da
  • Monoisotopic mass369.158966 Da
  • ChemSpider ID8266022

More details:






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

3OKH1W5LZE
4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide
4-[2-(6-Methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chinolincarboxamid [German] [ACD/IUPAC Name]
4-[2-(6-Méthyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-[2-(6-Methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide [ACD/IUPAC Name]
4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide
6-Quinolinecarboxamide, 4-[5,6-dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]- [ACD/Index Name]
700874-72-2 [RN]
9768
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42961]
    • Safety:

      20/21/22 Novochemy [NC-42961]
      20/21/36/37/39 Novochemy [NC-42961]
      5 Axon Medchem 1491
      GHS07; GHS09 Novochemy [NC-42961]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1491
      H332; H403 Novochemy [NC-42961]
      no pictogram Axon Medchem 1491
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1491
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42961]
      R52/1625 Novochemy [NC-42961]
      Warning Novochemy [NC-42961]
      Warning Axon Medchem 1491
    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T2510
    • Chemical Class:

      A pyrrolopyrazole that is 5,6-dihydro-4<element>H</element>-pyrrolo[1,2-<ital>b</ital>]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl gro ups, respectively. A Transforming growth factor-<greek>beta</greek>RI (TGF-<greek>beta</greek>RI) kinase inhibitor, it blocks TGF-<greek>beta</greek>-mediated tumor growth in glioblastoma. ChEBI CHEBI:137064
    • Bio Activity:

      Immunology/Inflammation TargetMol T2510
      LY2157299 is a potent TGF? receptor I (T?RI) inhibitor with IC50 of 56 nM.; IC50 value: 56 nM [1]; Target: TGF? receptor I; in vitro: LY2157299 potently inhibits the TGF? receptor signaling. MedChem Express HY-13226
      T??RI TargetMol T2510
      TGF-?Receptor MedChem Express HY-13226
      TGF-beta/Smad MedChem Express HY-13226
      TGF-beta/Smad; MedChem Express HY-13226

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.751
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.58
ACD/KOC (pH 5.5): 679.34
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.74
ACD/KOC (pH 7.4): 681.10
Polar Surface Area: 87 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 262.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  6.989
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -18.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.4926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9647  (months      )
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5878
 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):  2.31E-009 Pa (1.73E-011 mm Hg)
  Log Koa (Koawin est  ): 21.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+003 
       Octanol/air (Koa) model:  5.38E+008 
   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 =  50.1993 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 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    :  4.98E+005
      Log Koc:  5.697 

 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 = 1.851 (BCF = 71.01)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+016  hours   (2.057E+015 days)
    Half-Life from Model Lake : 5.384E+017  hours   (2.243E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.09e-008       5.11         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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