ChemSpider 2D Image | salirasib | C22H30O2S

salirasib

  • Molecular FormulaC22H30O2S
  • Average mass358.537 Da
  • Monoisotopic mass358.196655 Da
  • ChemSpider ID4579849

  • Double-bond stereo - Double-bond stereo

More details:

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

[3,7,11-Trimethyldodeca-2,6,10-trienyl]-2-thiobenzoic acid
162520-00-5 [RN]
2-(((2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl)sulfanyl)benzoic acid
2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}benzoic acid [ACD/IUPAC Name]
2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}benzoic acid
Acide 2-{[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]- [ACD/Index Name]
Farnesyl Thiosalicylic Acid
Farnesylthiosalicylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8825 [DBID]
EU-0100517 [DBID]
Lopac-F-8175 [DBID]
NCGC00015448-01 [DBID]
NCI60_030968 [DBID]
NSC685986 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      G protein EU-OpenScreen [F 8175]

    • Bio Activity:

      ATPases/GTPases Tocris Bioscience 4989
      Enzymes Tocris Bioscience 4989
      GPCR/G protein MedChem Express HY-14754
      GPCR/G protein; MedChem Express HY-14754
      GTPase Tocris Bioscience 4989
      Inhibitor of active Ras proteins. Displaces active Ras from the plasma membrane; impairs downstream signaling and inhibits proliferation of endometrial carcinoma cells. Also facilitates Ras degradatio n. Shown to induce autophagy in several human cancer cell lines. Tocris Bioscience 4989
      Inhibitor of active Ras proteins. Displaces active Ras from the plasma membrane; impairs downstream signaling and inhibits proliferation of endometrial carcinoma cells. Also facilitates Ras degradation. Shown to induce autophagy in several human cancer cell lines. Tocris Bioscience 4989
      Ras MedChem Express HY-14754
      Ras inhibitor; also induces autophagy Tocris Bioscience 4989
      Salirasib(S-Farnesylthiosalicylic aci) is an S-farnesyl cysteine analog that interferes with docking of active GTP-bound ras at the cell membrane. MedChem Express
      Salirasib(S-Farnesylthiosalicylic aci) is an S-farnesyl cysteine analog that interferes with docking of active GTP-bound ras at the cell membrane.; IC50 Value:; Target: Ras; Salirasib is a salicylic acid derivative with potential antineoplastic activity. MedChem Express HY-14754
      Salirasib(S-Farnesylthiosalicylic aci) is an S-farnesyl cysteine analog that interferes with docking of active GTP-bound ras at the cell membrane.;IC50 Value:;Target: RasSalirasib is a salicylic acid derivative with potential antineoplastic activity. Salirasib dislodges all Ras isoforms from their membrane-anchoring sites, thereby preventing activation of RAS signaling cascades that mediated cell proliferation, differentiation, and senescence. RAS signaling is believed to be abnormally activated in one-third of human cancers, including cancers of the pancreas, colon, lung and breast. Salirasib binds to a cell membrane anchor protein thereby selectively blocking a cascade of biochemical signals known as the Ras signaling pathway. The Ras pathway plays an important role in tumor growth and is believed to be abnormally activated in one-third of human cancers, including cancers of the pancreas, colon, lung and breast. Up to 90% of human pancreatic cancers are driven by aberrant oncoge MedChem Express HY-14754

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 6000.92
ACD/KOC (pH 5.5): 4842.90
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 471.05
ACD/KOC (pH 7.4): 380.14
Polar Surface Area: 63 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 339.1±5.0 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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  0.0002846
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7537
   Biowin2 (Non-Linear Model)     :   0.5841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.2991 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.672 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.577E+005
      Log Koc:  5.198 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5930  hours   (247.1 days)
    Half-Life from Model Lake : 6.485E+004  hours   (2702 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00266         0.173        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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