ChemSpider 2D Image | BMS-690514 | C19H24N6O2

BMS-690514

  • Molecular FormulaC19H24N6O2
  • Average mass368.433 Da
  • Monoisotopic mass368.196075 Da
  • ChemSpider ID9524108
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4R)-4-Amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)-3-piperidinol [German] [ACD/IUPAC Name]
(3R,4R)-4-Amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)-3-piperidinol [ACD/IUPAC Name]
(3R,4R)-4-Amino-1-({4-[(3-méthoxyphényl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}méthyl)-3-pipéridinol [French] [ACD/IUPAC Name]
3-Piperidinol, 4-amino-1-[[4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-, (3R,4R)- [ACD/Index Name]
859853-30-8 [RN]
BMS-6690514
BMS-690514
VKU5X213Q7
(3R,4R)-4-amino-1-((4-((3-methoxyphenyl)amino)pyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl)piperidin-3-ol
(3R,4R)-4-amino-1-((4-((4-methoxyphenyl )amino)pyrrolo2,1-f1,2,4triazin-5-yl)methyl)piperidin-3-ol
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 069274
    • Bio Activity:

      BMS-690514 is a potent and selective inhibitor of epidermal growth factor receptor (EGFR), HER2, and HER4, as well as the VEGF receptor kinases. MedChem Express HY-10333
      BMS-690514 is a potent and selective inhibitor of epidermal growth factor receptor (EGFR), HER2, and HER4, as well as the VEGF receptor kinases. ;IC50 value:;Target: EGFR; VEGFRBMS-690514 inhibits proliferation of tumor cells with potency that correlates with inhibition of receptor signaling, and induces apoptosis in lung tumor cells that have an activating mutation in EGFR. MedChem Express HY-10333
      EGFR MedChem Express HY-10333
      EGFR VEGFR MedChem Express HY-10333
      JAK/STAT Signaling MedChem Express HY-10333
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-10333

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 259.7±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  1.522e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -23.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5776
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1215  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0646
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 23.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  1.04E+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 = 557.0052 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.826 Min
   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    :  1.484E+004
      Log Koc:  4.171 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.995E+021  hours   (2.081E+020 days)
    Half-Life from Model Lake : 5.449E+022  hours   (2.27E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.47e-013       0.461        1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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