ChemSpider 2D Image | Y-33075 | C16H16N4O

Y-33075

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID7986639
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

199433-58-4 [RN]
4-[(1R)-1-Aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamid [German] [ACD/IUPAC Name]
4-[(1R)-1-Aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide [ACD/IUPAC Name]
4-[(1R)-1-Aminoéthyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(1R)-1-aminoethyl]-N-1H-pyrrolo[2,3-b]pyridin-4-yl- [ACD/Index Name]
Y-33075
(R)-4-(1-aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
[199433-58-4]
4-?[(1R)?-?1-?aminoethyl]?-?N-?1H-?pyrrolo[2,?3-?b]?pyridin-?4-?yl-Benzamide
MFCD16038858
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00ALI1GAY2 [DBID]
UNII:00ALI1GAY2 [DBID]
UNII-00ALI1GAY2 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10067
      Cell Cycle/DNA Damage; TGF-beta/Smad; MedChem Express HY-10067
      ROCK MedChem Express HY-10067
      Y-33075 is potent and selective p160ROCK inhibitor with an Ki value of 0.14 uM, > 200 fold selectivity for p160ROCK than PKC, cAMP-dependent protein kianse and Mypsin light-chain kinase.; IC50 value: 0.14 uM (Ki) [1]; Target: p160ROCK; Y-27632 is a representative compound which potently inhibits phenylephrine-induced contraction of rabbit aortic strips, with a half-maximal inhibitory concentration (IC50) of 0.7 uM ; however, it had little effect on contraction induced by potassium chloride (IC50 > 30 uM). MedChem Express HY-10067
      Y-33075 is potent and selective p160ROCK inhibitor with an Ki value of 0.14 uM, > 200 fold selectivity for p160ROCK than PKC, cAMP-dependent protein kianse and Mypsin light-chain kinase.;IC50 value: 0.14 uM (Ki) [1];Target: p160ROCKY-27632 is a representative compound which potently inhibits phenylephrine-induced contraction of rabbit aortic strips, with a half-maximal inhibitory concentration (IC50) of 0.7 uM ; however, it had little effect on contraction induced by potassium chloride (IC50 > 30 uM). Y-27632 also inhibited the contraction of pig coronary artery strips and guinea-pig trachea induced by various agonists such as phenylephrine, histamine, acetylcholine, serotonin, endothelin and a thromboxane agonist, U-46619 (IC50 values of 0.3?1 uM). These results indicate that Y-27632 is a specific and potent inhibitor of agonist-induced smooth-muscle contraction [1]. MedChem Express HY-10067

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.49
Polar Surface Area: 84 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 211.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 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):  472.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22820 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -17.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9781
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0945
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3644
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 19.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  9.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.4263 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.955E+004
      Log Koc:  4.695 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+016  hours   (1.031E+015 days)
    Half-Life from Model Lake :   2.7E+017  hours   (1.125E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.29e-011       1.05         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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