ChemSpider 2D Image | UK 383367 | C15H24N4O4

UK 383367

  • Molecular FormulaC15H24N4O4
  • Average mass324.375 Da
  • Monoisotopic mass324.179749 Da
  • ChemSpider ID7994432

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(βR)-3-(Aminocarbonyl)-β-(3-cyclohexylpropyl)-N-hydroxy-1,2,4-oxadiazole-5-propanamide
1,2,4-Oxadiazole-5-propanamide, 3-(aminocarbonyl)-β-(3-cyclohexylpropyl)-N-hydroxy-, (βR)- [ACD/Index Name]
348622-88-8 [RN]
5-[(2R)-5-cyclohexyl-1-(hydroxycarbamoyl)pentan-2-yl]-1,2,4-oxadiazole-3-carboxamide
5-[(3R)-6-Cyclohexyl-1-(hydroxyamino)-1-oxo-3-hexanyl]-1,2,4-oxadiazol-3-carboxamid [German] [ACD/IUPAC Name]
5-[(3R)-6-Cyclohexyl-1-(hydroxyamino)-1-oxo-3-hexanyl]-1,2,4-oxadiazole-3-carboxamide [ACD/IUPAC Name]
5-[(3R)-6-Cyclohexyl-1-(hydroxyamino)-1-oxo-3-hexanyl]-1,2,4-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide
5-{(1R)-4-Cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazole-3-carboxamide
MFCD19690945
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4188

    • Bio Activity:

      Enzymes Tocris Bioscience 4188
      Matrix Metalloprotease Tocris Bioscience 4188
      Metabolism/Protease MedChem Express HY-13102
      Metabolism/Protease; MedChem Express HY-13102
      Potent and selective BMP-1 (PCP) inhibitor Tocris Bioscience 4188
      Potent and selective inhibitor of BMP-1 (procollagen C-proteinase; PCP) (IC50 = 44 nM). Selective for BMP-1 over MMPs 1, 2, 3, 9 and 14 (IC50 values are >10,000 nM for listed MMPs). Tocris Bioscience 4188
      Procollagen C Proteinase MedChem Express HY-13102
      Proteases Tocris Bioscience 4188
      UK-383367 (UK 383367) is a potent and selective inhibitor of BMP-1 (procollagen C-proteinase) with IC50 of 44 nM; Selective for BMP-1 over MMPs 1, 2, 3, 9 and 14 (IC50 values are >10,000 nM for listed MMPs).; IC50 value: 44 nM; Target: procollagen C-proteinase; UK-383367 (UK 383367) is useful for anti-scarring agent MedChem Express HY-13102
      UK-383367 (UK 383367) is a potent and selective inhibitor of BMP-1 (procollagen C-proteinase) with IC50 of 44 nM; Selective for BMP-1 over MMPs 1, 2, 3, 9 and 14 (IC50 values are >10,000 nM for listed MMPs).;IC50 value: 44 nM;Target: procollagen C-proteinaseUK-383367 (UK 383367) is useful for anti-scarring agent MedChem Express HY-13102

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.541
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 77.49
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 75.70
Polar Surface Area: 131 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 262.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-015  (Modified Grain method)
    Subcooled liquid VP: 9.41E-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):  118.9
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8579
   Biowin2 (Non-Linear Model)     :   0.8417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2698
 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):  1.25E-010 Pa (9.41E-013 mm Hg)
  Log Koa (Koawin est  ): 16.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  2.42E+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 =  36.5823 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.509 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    :  3527
      Log Koc:  3.547 

 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 = 0.987 (BCF = 9.695)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.739E+013  hours   (1.141E+012 days)
    Half-Life from Model Lake : 2.988E+014  hours   (1.245E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000543        7.02         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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