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Search term: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | Onalespib | C24H31N3O3

Onalespib

  • Molecular FormulaC24H31N3O3
  • Average mass409.521 Da
  • Monoisotopic mass409.236542 Da
  • ChemSpider ID10129992

More details:

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

Onalespib [USAN]
(2,4-Dihydroxy-5-isopropylphenyl){5-[(4-methyl-1-piperazinyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanon [German] [ACD/IUPAC Name]
(2,4-Dihydroxy-5-isopropylphenyl){5-[(4-methyl-1-piperazinyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone [ACD/IUPAC Name]
(2,4-Dihydroxy-5-isopropylphényl){5-[(4-méthyl-1-pipérazinyl)méthyl]-1,3-dihydro-2H-isoindol-2-yl}méthanone [French] [ACD/IUPAC Name]
4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol
912999-49-6 [RN]
AT13387
AT-13387
Methanone, [1,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]- [ACD/Index Name]
onalespib [Spanish] [INN]
More...

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

10031 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been sub stituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140592, CHEBI:140592

    • Bio Activity:

      AT13387 is a selective potent Hsp90 inhibitor with IC50 of 18 nM in A375 cells, displays a long duration of anti-tumor activity. MedChem Express
      AT13387 is a selective potent Hsp90 inhibitor with IC50 of 18 nM in A375 cells, displays a long duration of anti-tumor activity.; IC50 Value: 18 nM ; Target: Hsp90; in vitro: AT13387 is a synthetic, orally bioavailable, small-molecule inhibitor of heat shock protein 90 (Hsp90) with potential antineoplastic activity. MedChem Express HY-14463
      AT13387 is a selective potent Hsp90 inhibitor with IC50 of 18 nM in A375 cells, displays a long duration of anti-tumor activity.;IC50 Value: 18 nM ;Target: Hsp90;In vitro: AT13387 is a synthetic, orally bioavailable, small-molecule inhibitor of heat shock protein 90 (Hsp90) with potential antineoplastic activity. Hsp90 inhibitor AT13387 selectively binds to Hsp90, thereby inhibiting its chaperone function and promoting the degradation of oncogenic signaling proteins involved in tumor cell proliferation and survival. Hsp90, a chaperone protein upregulated in a variety of tumor cells, regulates the folding, stability and degradation of many oncogenic signaling proteins. AT13387 is a selective potent heat shock protein 90 (Hsp90) inhibitor with IC50 of 18 nM in A375 cells. The Kd for AT13387 binding is 0.7 nM.;In vivo: AT13387 could be tolerated at doses of up to 70 mg/kg twice weekly or 90 mg/kg once weekly. Body weight loss in mice does not exceed 20% before recovering in all cases MedChem Express HY-14463
      Cell Cycle/DNA Damage MedChem Express HY-14463
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-14463
      HSP MedChem Express HY-14463

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.35
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 25.18
ACD/KOC (pH 7.4): 244.23
Polar Surface Area: 67 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 331.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 5.49E-012 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):  28.36
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12888 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 :   1.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -19.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.1028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7683  (months      )
   Biowin4 (Primary Survey Model) :   2.8972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4764
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0193
 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):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 22.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  4.42E+009 
   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 = 407.1433 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.915 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    :  1.096E+006
      Log Koc:  6.040 

 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 = 1.603 (BCF = 40.08)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.909E+017  hours   (3.712E+016 days)
    Half-Life from Model Lake : 9.718E+018  hours   (4.049E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.8e-009        0.63         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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