ChemSpider 2D Image | RGDS peptide | C15H27N7O8

RGDS peptide

  • Molecular FormulaC15H27N7O8
  • Average mass433.417 Da
  • Monoisotopic mass433.192108 Da
  • ChemSpider ID96932

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

91037-65-9 [RN]
ARG-GLY-ASP-SER
fibronectin tetrapeptide
L-Serine, N5-(diaminomethylene)-L-ornithylglycyl-L-α-aspartyl- [ACD/Index Name]
MFCD00076452 [MDL number]
N5-(Diaminomethylen)-L-ornithylglycyl-L-α-asparagyl-L-serin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-L-ornithylglycyl-L-α-aspartyl-L-serine [ACD/IUPAC Name]
N5-(Diaminométhylène)-L-ornithylglycyl-L-α-aspartyl-L-sérine [French] [ACD/IUPAC Name]
RGDS peptide
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
More...

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

AC6UDA2MFC [DBID]
A9041_SIGMA [DBID]
UNII:AC6UDA2MFC [DBID]
UNII-AC6UDA2MFC [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Arg-Gly-Asp-Ser(RGDS peptide) is an integrin binding sequence that inhibits integrin receptor function; decreases systemic inflammation via inhibition of collagen-triggered activation of leukocytes an d attenuates expression of inflammatory cytokines, iNOS and MMP-9. MedChem Express http://www.medchemexpress.com/IM-12.html
      Arg-Gly-Asp-Ser(RGDS peptide) is an integrin binding sequence that inhibits integrin receptor function; decreases systemic inflammation via inhibition of collagen-triggered activation of leukocytes and attenuates expression of inflammatory cytokines, iNOS and MMP-9. MedChem Express HY-12290
      Arg-Gly-Asp-Ser(RGDS peptide) is an integrin binding sequence that inhibits integrin receptor function; decreases systemic inflammation via inhibition of collagen-triggered activation of leukocytes and attenuates expression of inflammatory cytokines, iNOS and MMP-9. ;IC50 value:;Target: intergrin;In vitro: The RGDS-modified surface caused up-regulation of alpha(v)beta(3) integrin.Attachment to the RGDS-treated membrane completely abolished apoptosis induced by staurosporine, the Ca(2+).P(i) ion pair, and sodium nitroprusside [1]. A pretreatment with RGDS inhibited LPS-induced increases in neutrophil and macrophage numbers, total protein levels and TNF-alpha and MIP-2 levels, and matrix metalloproteinase-9 activity in bronchoalveolar lavage (BAL) fluid at 4 or 24 h post-LPS treatment. RGDS inhibited LPS-induced phosphorylation of focal adhesion kinase and MAP kinases, including ERK, JNK, and p38 MAP kinase, in lung tissue [2]. RGDS interacts with survivin, as well as with procaspase MedChem Express HY-12290
      Enzyme-Linked Receptors Tocris Bioscience 3498
      Integrin MedChem Express HY-12290
      Integrin binding sequence that inhibits integrin receptor function. Decreases systemic inflammation via inhibition of collagen-triggered activation of leukocytes and attenuates expression of inflammat ory cytokines, iNOS and MMP-9. Promotes cell attachment and abrogates apoptosis via the mitochondrial pathway in osteoblasts in vitro. Tocris Bioscience 3498
      Integrin binding sequence that inhibits integrin receptor function. Decreases systemic inflammation via inhibition of collagen-triggered activation of leukocytes and attenuates expression of inflammatory cytokines, iNOS and MMP-9. Promotes cell attachment and abrogates apoptosis via the mitochondrial pathway in osteoblasts in vitro. Tocris Bioscience 3498
      Integrin binding sequence; inhibits integrin receptor function Tocris Bioscience 3498
      Integrin Receptors Tocris Bioscience 3498
      Integrins Tocris Bioscience 3498
      Others MedChem Express HY-12290

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 15
#H bond donors: 12
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: -2.93
ACD/LogD (pH 5.5): -5.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 79.1±7.0 dyne/cm
Molar Volume: 261.4±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) =  -6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  868.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-026  (Modified Grain method)
    Subcooled liquid VP: 2.61E-022 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):  1e+006
       log Kow used: -6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-040  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.903E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.23  (KowWin est)
  Log Kaw used:  -37.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6296
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9923  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7826  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.1128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5256
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.48E-020 Pa (2.61E-022 mm Hg)
  Log Koa (Koawin est  ): 31.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+013 
       Octanol/air (Koa) model:  8.63E+018 
   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 = 128.6660 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 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    :  259.5
      Log Koc:  2.414 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+036  hours   (1.239E+035 days)
    Half-Life from Model Lake : 3.243E+037  hours   (1.351E+036 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.05e-016       2            1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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