ChemSpider 2D Image | ALLN | C20H37N3O4

ALLN

  • Molecular FormulaC20H37N3O4
  • Average mass383.526 Da
  • Monoisotopic mass383.278412 Da
  • ChemSpider ID391397

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

110044-82-1 [RN]
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
acetylleucyl-leucyl-norleucinal
Ac-Leu-Leu-Nle-H
Ac-LLnL-CHO
ALLN
Calpain inhibitor I
L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]- [ACD/Index Name]
MFCD00065505
MG-101
More...

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

7656053 [DBID]
AIDS006472 [DBID]
AIDS-006472 [DBID]
Bio2_000279 [DBID]
Bio2_000759 [DBID]
C11306 [DBID]
CHEBI:2423 [DBID]
KBio2_000279 [DBID]
KBio2_002847 [DBID]
KBio2_005415 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A tripeptide composed of <element>N</element>-acetylleucyl, leucyl and norleucinal residues joined in sequence. ChEBI CHEBI:2423
      A tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2423, CHEBI:2423

    • Bio Activity:

      Calpain inhibitor (IC50 = 0.09 ?M) that activates p53-dependent apoptosis in tumor cell lines. Increases activated p53, p21 and caspase levels and promotes cell cycle arrest through inhibition of cycl in D degradation in vitro. Also attenuates ischemia/reperfusion injury in cardiomyocytes, hepatocytes and renal tubular cells through downregulation of iNOS and COX-2 expression. Tocris Bioscience 3358
      Calpain inhibitor (IC50 = 0.09 ?M) that activates p53-dependent apoptosis in tumor cell lines. Increases activated p53, p21 and caspase levels and promotes cell cycle arrest through inhibition of cyclin D degradation in vitro. Also attenuates ischemia/reperfusion injury in cardiomyocytes, hepatocytes and renal tubular cells through downregulation of iNOS and COX-2 expression. Tocris Bioscience 3358
      Calpain inhibitor (IC50 = 0.09 muM) that activates p53-dependent apoptosis in tumor cell lines. Increases activated p53, p21 and caspase levels and promotes cell cycle arrest through inhibition of cyclin D degradation in vitro. Also attenuates ischemia/reperfusion injury in cardiomyocytes, hepatocytes and renal tubular cells through downregulation of iNOS and COX-2 expression. Tocris Bioscience 3358
      Calpain inhibitor; activates p53-dependent apoptosis Tocris Bioscience 3358
      Calpains Tocris Bioscience 3358
      Enzymes Tocris Bioscience 3358
      Metabolism/Protease MedChem Express HY-18964
      Metabolism/Protease; MedChem Express HY-18964
      MG-101 is a potent inhibitor of cysteine proteases including calpain I (Ki = 190 nM), calpain II (Ki = 220 nM), cathepsin B (Ki = 150 nM), and cathepsin L (Ki = 500 pM).; IC50 value: 150 nM (Ki); Target: cysteine protease; in vitro: MG-101 is a calpain inhibitor (IC50 = 0.09 ?M) that activates p53-dependent apoptosis in tumor cell lines. MedChem Express HY-18964
      Proteases Tocris Bioscience 3358
      Proteasome MedChem Express HY-18964

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

Density: 1.0±0.1 g/cm3
Boiling Point: 632.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 192.9±30.3 °C
Index of Refraction: 1.474
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 314.57
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.66
ACD/KOC (pH 7.4): 314.57
Polar Surface Area: 104 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 375.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-014  (Modified Grain method)
    Subcooled liquid VP: 2.56E-011 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):  53.87
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.308e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.218E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -13.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5885
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5096  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3764  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3586
   Biowin6 (MITI Non-Linear Model):   0.2010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2394
 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):  3.41E-009 Pa (2.56E-011 mm Hg)
  Log Koa (Koawin est  ): 15.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  879 
       Octanol/air (Koa) model:  935 
   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 =  80.9865 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 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    :  1.341E+004
      Log Koc:  4.127 

 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 = 0.974 (BCF = 9.413)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+012  hours   (5.034E+010 days)
    Half-Life from Model Lake : 1.318E+013  hours   (5.492E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000553        3.17         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.097           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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