ChemSpider 2D Image | STF 118804 | C25H23N3O4S

STF 118804

  • Molecular FormulaC25H23N3O4S
  • Average mass461.533 Da
  • Monoisotopic mass461.140930 Da
  • ChemSpider ID20370331

More details:

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

4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
4-(5-Methyl-4-{[(4-methylphenyl)sulfonyl]methyl}-1,3-oxazol-2-yl)-N-(3-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-(5-Methyl-4-{[(4-methylphenyl)sulfonyl]methyl}-1,3-oxazol-2-yl)-N-(3-pyridinylmethyl)benzamide [ACD/IUPAC Name]
4-(5-Méthyl-4-{[(4-méthylphényl)sulfonyl]méthyl}-1,3-oxazol-2-yl)-N-(3-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
4-[5-methyl-4-[[(4-methylphenyl)sulfonyl]methyl]-2-oxazolyl]-N-(3-pyridinylmethyl)-benzamide
4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-(pyridin-3-ylmethyl)benzamide
4-{5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-1,3-oxazol-2-yl}-N-[(pyridin-3-yl)methyl]benzamide
894187-61-2 [RN]
Benzamide, 4-[5-methyl-4-[[(4-methylphenyl)sulfonyl]methyl]-2-oxazolyl]-N-(3-pyridinylmethyl)- [ACD/Index Name]
MFCD14918065
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 5207
      Metabolic Enzyme/Protease; MedChem Express HY-12808
      NAMPT Tocris Bioscience 5207
      Nampt MedChem Express HY-12808
      NAMPT inhibitor (nicotinamide phosphoribosyltransferase, visfatin, PBEF1); inhibits NAD+ synthesis from nicotinamide. Potently inhibits the viability of multiple B-cell acute lymphoplastic leukemia (B -ALL) cell lines (IC50 < 10 nM); induces apoptosis in MF-411 cells. Induces regression of ALL xenografts and eliminates leukemia stems cells from bone marrow in mice. Tocris Bioscience 5207
      NAMPT inhibitor (nicotinamide phosphoribosyltransferase, visfatin, PBEF1); inhibits NAD+ synthesis from nicotinamide. Potently inhibits the viability of multiple B-cell acute lymphoplastic leukemia (B-ALL) cell lines (IC50 < 10 nM); induces apoptosis in MF-411 cells. Induces regression of ALL xenografts and eliminates leukemia stems cells from bone marrow in mice. Tocris Bioscience 5207
      NAMPT inhibitor; depletes leukemia stem cells Tocris Bioscience 5207
      Others MedChem Express HY-12808
      STF-118804 is a highly specific NAMPT inhibitor; reduces the viability of most B-ALL cell lines with IC50 <10 nM. MedChem Express
      STF-118804 is a highly specific NAMPT inhibitor; reduces the viability of most B-ALL cell lines with IC50 <10 nM.; IC50 value:; Target: NAMPT inhibitor; in vitro: improves survival in an orthotopic xenotransplant model of high-risk acute lymphoblastic leukemia, and targets leukemia stem cells. MedChem Express HY-12808
      STF-118804 is a highly specific NAMPT inhibitor; reduces the viability of most B-ALL cell lines with IC50 <10 nM.;IC50 value:;Target: NAMPT inhibitor;In vitro: improves survival in an orthotopic xenotransplant model of high-risk acute lymphoblastic leukemia, and targets leukemia stem cells. STF-118804 displays distinctive cytotoxicity by inducing apoptosis without causing a phase-specific cell cycle arrest. Over-expression of NAMPT rendered 293T cells more resistant to STF-118804 resulting in a higher IC50 (106 nM, 95% CI 74?151 nM) compared to control cells (17 nM, 95% CI 13?23 nM), further confirming that NAMPT protein levels dictate sensitivity to STF-118804 [1].;In vivo: STF-118804 displayed high efficacy in a xenograft model of ALL. Mice treated with STF-118804 over a 20-day period survived an average of 34 days longer than vehicle-treated animals. During treatment, bioimaging showed regression of tumor followed by suppression of disease. STF-118804 was tolerated in the effi MedChem Express HY-12808
      Transferases Tocris Bioscience 5207

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 69.31
ACD/KOC (pH 5.5): 687.79
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.48
ACD/KOC (pH 7.4): 818.55
Polar Surface Area: 111 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 360.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-016  (Modified Grain method)
    Subcooled liquid VP: 5.64E-013 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):  58.74
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.459E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -19.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.2079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7611  (months      )
   Biowin4 (Primary Survey Model) :   3.2315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4977
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9941
 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):  7.52E-011 Pa (5.64E-013 mm Hg)
  Log Koa (Koawin est  ): 22.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+004 
       Octanol/air (Koa) model:  6.17E+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 =  31.0821 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.129 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    :  5.17E+006
      Log Koc:  6.713 

 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 = 1.672 (BCF = 47.04)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+018  hours   (4.479E+016 days)
    Half-Life from Model Lake : 1.173E+019  hours   (4.887E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.06e-008       8.26         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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