ChemSpider 2D Image | AZD1480 | C14H14ClFN8

AZD1480

  • Molecular FormulaC14H14ClFN8
  • Average mass348.766 Da
  • Monoisotopic mass348.101410 Da
  • ChemSpider ID17592916

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 5-chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)- [ACD/Index Name]
5-Chlor-N2-[(1S)-1-(5-fluor-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)éthyl]-N4-(5-méthyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-Chloro-N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-N4-(5-Methyl-1h-Pyrazol-3-Yl)pyrimidine-2,4-Diamine
935666-88-9 [RN]
AZD1480
AZD-1480
KL2Z2TLF01
(R)-5-chloro-n2-(1-(5-fluoropyrimidin-2-yl)ethyl)-n4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Bio Activity:

      AZD1480 is a novel ATP-competitive JAK2 inhibitor with IC50 of 0.26 nM, selectivity against JAK3 and Tyk2, and to a smaller extent against JAK1. MedChem Express
      AZD1480 is a novel ATP-competitive JAK2 inhibitor with IC50 of 0.26 nM, selectivity against JAK3 and Tyk2, and to a smaller extent against JAK1.; IC50 value: 0.26 nM [1]; Target: JAK2; in vitro: AZD1480 demonstrated significant immunoregulatory effects by downregulating T-helper 2 cytokines and chemokines, including IL-13 and thymus- and activation-regulated chemokine, and the surface expression of the immunosuppressive programmed death ligands 1 and 2. MedChem Express HY-10193
      Enzymes Tocris Bioscience 5617
      JAK MedChem Express HY-10193
      JAK Kinase Tocris Bioscience 5617
      JAK/STAT Signaling MedChem Express HY-10193
      JAK/STAT Signaling; MedChem Express HY-10193
      Kinases Tocris Bioscience 5617
      Potent and selective JAK2 inhibitor (IC50 < 3 nM). Exhibits >50-fold selectivity for JAK2 over JAK3. Exhibits antitumor effects and inhibits formation of lung metastases in a mouse renal cancer model. Also inhibits STAT3 signaling, tumor angiogenesis and myeloid cell migration in vivo. Tocris Bioscience 5617
      Potent and selective JAK2 inhibitor (IC50 < 3 nM). Exhibits >50-fold selectivity for JAK2 over JAK3. Exhibits antitumor effects and inhibits formation of lung metastases in a mouse renal cancer model. Also inhibits STAT3 signaling, tumor angiogenesis and myeloid cell migration in vivo. Tocris Bioscience 5617
      Potent and selective JAK2 inhibitor; antiangiogenic Tocris Bioscience 5617

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.7±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.53
ACD/KOC (pH 5.5): 352.57
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.79
ACD/KOC (pH 7.4): 356.14
Polar Surface Area: 104 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 229.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-008 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):  1573
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  437.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.177E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -14.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8237
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4701  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5523
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9218
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 15.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3453 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  883.5
      Log Koc:  2.946 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+013  hours   (7.657E+011 days)
    Half-Life from Model Lake : 2.005E+014  hours   (8.353E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.58e-008       1.18         1000       
   Water     50.2            4.32e+003    1000       
   Soil      49.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

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