ChemSpider 2D Image | OSU-03012 | C26H19F3N4O

OSU-03012

  • Molecular FormulaC26H19F3N4O
  • Average mass460.451 Da
  • Monoisotopic mass460.151093 Da
  • ChemSpider ID8202849

More details:

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

2-Amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]acetamide
742112-33-0 [RN]
Acetamide, 2-amino-N-[4-[5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]- [ACD/Index Name]
N-{4-[5-(2-Phenanthryl)-3-(trifluormethyl)-1H-pyrazol-1-yl]phenyl}glycinamid [German] [ACD/IUPAC Name]
N-{4-[5-(2-Phenanthryl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide [ACD/IUPAC Name]
N-{4-[5-(2-Phénanthryl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]phényl}glycinamide [French] [ACD/IUPAC Name]
OSU 03012
OSU03012
OSU-03012 [Wiki]
2-amino-N-(4-(5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-12 [DBID]
EX3O2Q61UV [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:EX3O2Q61UV [DBID]
UNII-EX3O2Q61UV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PDK inhibitor TargetMol T2466

    • Chemical Class:

      A member of the class of pyrazoles that is <element>N</element>-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2 -yl groups respectively. ChEBI CHEBI:131196
      A member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respecti vely. ChEBI CHEBI:131196

    • Bio Activity:

      Enzymes Tocris Bioscience 5682
      Kinases Tocris Bioscience 5682
      OSU-03012(AR-12) is a potent inhibitor of recombinant PDK-1 with IC50 of 5 ?M and 2-fold increase in potency over OSU-02067.; IC50 value: 5 uM [1]; Target: PDK1; in vitro: OSU-03012 induces apoptotic death in PC-3 cells with IC50 of 5 ?M and reduces the activity of immunoprecipitated p70S6K. MedChem Express HY-10547
      PDK1 Tocris Bioscience 5682
      PDK-1 MedChem Express HY-10547
      PDK-1 TargetMol T2466
      PDK1 inhibitor; inhibits Akt signaling Tocris Bioscience 5682
      PDK1 inhibitor; inhibits Akt signaling. Induces apoptosis of PC-3 and medulloblastoma cells, and inhibits growth of a number of tumor cell lines. Sensitizes radiotherapy-induced cell death and enhance s cytotoxic effects of chemotherapeutic agents in vitro. Attenuates tumor growth of medulloblastoma xenografts in mice. Tocris Bioscience 5682
      PDK1 inhibitor; inhibits Akt signaling. Induces apoptosis of PC-3 and medulloblastoma cells, and inhibits growth of a number of tumor cell lines. Sensitizes radiotherapy-induced cell death and enhances cytotoxic effects of chemotherapeutic agents in vitro. Attenuates tumor growth of medulloblastoma xenografts in mice. Tocris Bioscience 5682
      PDPK1 (PDK1) inhibitor; inhibits Akt signaling Tocris Bioscience 5682
      PDPK1 (PDK1) inhibitor; inhibits Akt signaling. Induces apoptosis of PC-3 and medulloblastoma cells, and inhibits growth of a number of tumor cell lines. Sensitizes radiotherapy-induced cell death and enhances cytotoxic effects of chemotherapeutic agents in vitro. Attenuates tumor growth of medulloblastoma xenografts in mice. Tocris Bioscience 5682
      Phosphoinositide-dependent Kinase 1 Tocris Bioscience 5682
      PI3K/Akt/mTOR MedChem Express HY-10547
      PI3K/Akt/mTOR ; MedChem Express HY-10547
      PI3K/Akt/mTOR Signaling TargetMol T2466

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.9±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 122.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 49.12
ACD/KOC (pH 5.5): 242.41
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 779.63
ACD/KOC (pH 7.4): 3847.78
Polar Surface Area: 73 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 336.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.006034
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -17.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8645
 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):  1.64E-010 Pa (1.23E-012 mm Hg)
  Log Koa (Koawin est  ): 22.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+004 
       Octanol/air (Koa) model:  2.6E+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 =  47.4333 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.706 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    :  4.254E+006
      Log Koc:  6.629 

 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 = 3.102 (BCF = 1264)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.25E+015  hours   (2.604E+014 days)
    Half-Life from Model Lake : 6.819E+016  hours   (2.841E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.54e-007       5.41         1000       
   Water     3               4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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