ChemSpider 2D Image | TC-S 7001 | C18H13ClF2N6O

TC-S 7001

  • Molecular FormulaC18H13ClF2N6O
  • Average mass402.785 Da
  • Monoisotopic mass402.080750 Da
  • ChemSpider ID9698986

More details:

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

(6-chloro-N4-(3,5-difluoro-4-((3-methyl-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)-phenyl)pyrimidine-2,4-diamine)
2,4-Pyrimidinediamine, 6-chloro-N4-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]- [ACD/Index Name]
6-Chlor-N4-{3,5-difluor-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Chloro-N4-{3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-Chloro-N4-{3,5-difluoro-4-[(3-méthyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phényl}-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-CHLORO-N4-[3,5-DIFLUORO-4-({3-METHYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL}OXY)PHENYL]PYRIMIDINE-2,4-DIAMINE
867017-68-3 [RN]
TC-S 7001
(E)-3-(2,4-dichlorophenyl)-2-methylacrylaldehyde
[867017-68-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10319
      Cell Cycle/DNA Damage; TGF-beta/Smad; MedChem Express HY-10319
      Enzymes Tocris Bioscience 4961
      Kinases Tocris Bioscience 4961
      Potent and highly selective ROCK inhibitor (IC50 values are 0.6 and 1.1 nM for ROCK1 and ROCK2, respectively). Exhibits >200-fold selectivity over TRK and FLT3 receptors, and >900-fold selectivity ove r a panel of other kinases and cardiovascular relevent enzymes and receptors. Reduces blood pressure in normotensive and hypertensive rats. Orally active. Tocris Bioscience 4961
      Potent and highly selective ROCK inhibitor (IC50 values are 0.6 and 1.1 nM for ROCK1 and ROCK2, respectively). Exhibits >200-fold selectivity over TRK and FLT3 receptors, and >900-fold selectivity over a panel of other kinases and cardiovascular relevent enzymes and receptors. Reduces blood pressure in normotensive and hypertensive rats. Orally active. Tocris Bioscience 4961
      Potent and highly selective ROCK inhibitor; orally active Tocris Bioscience 4961
      Rho-kinases Tocris Bioscience 4961
      ROCK MedChem Express HY-10319
      ROCK inhibitor(azaindole 1) is a highly potent inhibitor of human ROCK-1 and ROCK-2 isoenzymes with IC50 values of 0.6 and 1.1 nM, respectively. MedChem Express
      ROCK inhibitor(azaindole 1) is a highly potent inhibitor of human ROCK-1 and ROCK-2 isoenzymes with IC50 values of 0.6 and 1.1 nM, respectively.; IC50 value: 0.6 nM(ROCK1); 1.1 nM (ROCK2) [1]; Target: ROCK; in vitro: ROCK inhibitor is a highly potent inhibitor of human ROCK-1 and ROCK-2 isoenzymes with IC50 values of 0.6 and 1.1 nM, respectively. MedChem Express HY-10319
      ROCK inhibitor(azaindole 1) is a highly potent inhibitor of human ROCK-1 and ROCK-2 isoenzymes with IC50 values of 0.6 and 1.1 nM, respectively.;IC50 value: 0.6 nM(ROCK1); 1.1 nM (ROCK2) [1];Target: ROCK;In vitro: ROCK inhibitor is a highly potent inhibitor of human ROCK-1 and ROCK-2 isoenzymes with IC50 values of 0.6 and 1.1 nM, respectively. Azaindole 1 inhibited concentration dependently the phenylephrine-induced contraction of rabbit saphenous artery with an IC50 value of 65 nM. In contrast, the ROCK inhibitor Y-27632 relaxed precontracted saphenous artery with an IC50 of 1.5 uM [1].;In vivo: In normotensive rats, azaindole 1 also induced a dose dependent and persistent decrease in blood pressure. After oral administration of 3 and 10 mg/kg, mean blood pressure dropped by 20 mm Hg (13%) and 41 mm Hg (40%), respectively. The effect lasted approximately 10 h after oral application of 3 mg/kg and more than 24 h after 10 mg/kg. A slight and transient increase of heart rate was onl MedChem Express HY-10319

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1192.39
ACD/KOC (pH 5.5): 4927.37
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1792.13
ACD/KOC (pH 7.4): 7405.72
Polar Surface Area: 102 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 257.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  7.714
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5275
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4746
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8882
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.1360 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.246 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.314E+005
      Log Koc:  5.364 

 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 = 1.628 (BCF = 42.42)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.979E+012  hours   (2.075E+011 days)
    Half-Life from Model Lake : 5.432E+013  hours   (2.263E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       6.46e-007       0.642        1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

Click to predict properties on the Chemicalize site


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