ChemSpider 2D Image | Luminespib | C26H31N3O5

Luminespib

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID21377936

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

3-Isoxazolecarboxamide, 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
5-(2,4-dihydroxy-5-isopropylphenyl)-4-(4-morpholin-4-ylmethylphenyl)isoxazole-3-carboxylic acid ethylamide
5-(2,4-Dihydroxy-5-isopropylphenyl)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(2,4-Dihydroxy-5-isopropylphenyl)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
5-(2,4-Dihydroxy-5-isopropylphényl)-N-éthyl-4-[4-(4-morpholinylméthyl)phényl]-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-{4-[(morpholin-4-yl)methyl]phenyl}-1,2-oxazole-3-carboxamide
5-[2,4-Dihydroxy-5-isopropylphenyl]-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-3-isoxazolecarboxamide
747412-49-3 [RN]
AUY 922
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9678 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. ChEBI CHEBI:83656

    • Bio Activity:

      AUY922 (NVP-AUY922) is a highly potent HSP90 inhibitor for HSP90?/? with IC50 of 13 nM /21 nM, weaker potency against the HSP90 family members GRP94 and TRAP-1.; IC50 Value: 13 nM(HSP90?); 21 nM(HSP90?); Target: HSP90; in vitro: NVP-AUY922 inhibits proliferation of various human cancer cell lines in vitro, with an average GI50 of 9 nM. MedChem Express HY-10215
      Cell Cycle/DNA Damage MedChem Express HY-10215
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-10215
      HSP MedChem Express HY-10215

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 65.49
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 18.13
ACD/KOC (pH 7.4): 253.88
Polar Surface Area: 108 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 377.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-019  (Modified Grain method)
    Subcooled liquid VP: 9.36E-016 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):  1.913
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.402E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -23.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   3.0946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3877
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2565
 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):  1.25E-013 Pa (9.36E-016 mm Hg)
  Log Koa (Koawin est  ): 27.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+007 
       Octanol/air (Koa) model:  1.69E+015 
   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 = 361.5565 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.300 Min
   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    :  2.366E+006
      Log Koc:  6.374 

 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 = 2.341 (BCF = 219.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.998E+022  hours   (1.666E+021 days)
    Half-Life from Model Lake : 4.361E+023  hours   (1.817E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       3.22e-010       0.71         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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