ChemSpider 2D Image | Prinomastat | C18H21N3O5S2

Prinomastat

  • Molecular FormulaC18H21N3O5S2
  • Average mass423.506 Da
  • Monoisotopic mass423.092255 Da
  • ChemSpider ID409762
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(3S)-N-Hydroxy-2,2-dimethyl-4-{[4-(4-pyridinyloxy)phenyl]sulfonyl}-3-thiomorpholincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-Hydroxy-2,2-dimethyl-4-{[4-(4-pyridinyloxy)phenyl]sulfonyl}-3-thiomorpholinecarboxamide [ACD/IUPAC Name]
(3S)-N-Hydroxy-2,2-diméthyl-4-{[4-(4-pyridinyloxy)phényl]sulfonyl}-3-thiomorpholinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-Hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide
(S)-2,2-Dimethyl-4-[[p-(4-pyridyloxy)phenyl]sulfonyl]-3-thiomorpholinecarbohydroxamic Acid
(S)-N-Hydroxy-2,2-dimethyl-4-[[4-(4-pyridinyloxy)phenyl]sulfonyl]-3-thiomorpholinecarboxamide
10T6626FRK
192329-42-3 [RN]
3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-((4-(4-pyridinyloxy)phenyl)sulfonyl)-, (S)-;
3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-[[4-(4-pyridinyloxy)phenyl]sulfonyl]-, (3S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ag 3340 [DBID]
AG-3340 [DBID]
AG-3354 [DBID]
AG-3362 [DBID]
AIDS045699 [DBID]
AIDS-045699 [DBID]
D03797 [DBID]
  • Miscellaneous
    • Chemical Class:

      A hydroxamic acid that is (3<stereo>S</stereo>)-<element>N</element>-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. ChEBI CHEBI:138885

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 14.07
ACD/KOC (pH 5.5): 199.82
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 22.93
ACD/KOC (pH 7.4): 325.51
Polar Surface Area: 143 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 307.5±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-017  (Modified Grain method)
    Subcooled liquid VP: 7.35E-015 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):  272.3
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -18.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3393
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7789  (months      )
   Biowin4 (Primary Survey Model) :   3.1417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1978
 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):  9.8E-013 Pa (7.35E-015 mm Hg)
  Log Koa (Koawin est  ): 19.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+006 
       Octanol/air (Koa) model:  1.77E+007 
   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 =  45.8088 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 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    :  1.168E+005
      Log Koc:  5.068 

 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 = 0.116 (BCF = 1.305)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+017  hours   (1.291E+016 days)
    Half-Life from Model Lake : 3.379E+018  hours   (1.408E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.75e-006       5.6          1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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