ChemSpider 2D Image | ORE-1001 | C19H23Cl2N3O4

ORE-1001

  • Molecular FormulaC19H23Cl2N3O4
  • Average mass428.310 Da
  • Monoisotopic mass427.106567 Da
  • ChemSpider ID395128

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
(2S)-2-{[(1S)-1-carboxy-2-{3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl}ethyl]amino}-4-methylpentanoic acid
305335-31-3 [RN]
4LD0ZHV25K
L-Histidine, N-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]- [ACD/Index Name]
N-[(1S)-1-Carboxy-3-methylbutyl]-3-(3,5-dichlorbenzyl)-L-histidin [German] [ACD/IUPAC Name]
N-[(1S)-1-Carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine [ACD/IUPAC Name]
N-[(1S)-1-Carboxy-3-méthylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine [French] [ACD/IUPAC Name]
ORE-1001
((S)-1-Carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)-L-leucine
More...

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

MLN-4760 [DBID]
  • Miscellaneous

    • Chemical Class:

      A L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlor obenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. ChEBI CHEBI:166834

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 340.6±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 307.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-015  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  0.1968
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.820E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5327
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3262
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6546
 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):  1.06E-009 Pa (7.96E-012 mm Hg)
  Log Koa (Koawin est  ): 16.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  1.42E+004 
   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 = 195.3963 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 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    :  4.48E+004
      Log Koc:  4.651 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+013  hours   (6.28E+011 days)
    Half-Life from Model Lake : 1.644E+014  hours   (6.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000212        1.31         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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