ChemSpider 2D Image | Fasudil | C14H17N3O2S

Fasudil

  • Molecular FormulaC14H17N3O2S
  • Average mass291.369 Da
  • Monoisotopic mass291.104156 Da
  • ChemSpider ID3426

More details:

Featured data source
The Merck Index Online

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

(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
1-(5-Isoquinolinesulphonyl)homopiperazine
1-(5-Isoquinolinylsulfonyl)homopiperazine
103745-39-7 [RN]
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
5-(1,4-Diazepan-1-ylsulfonyl)isochinolin [German] [ACD/IUPAC Name]
5-(1,4-Diazépan-1-ylsulfonyl)isoquinoléine [French] [ACD/IUPAC Name]
5-(1,4-Diazepan-1-ylsulfonyl)isoquinoline [ACD/IUPAC Name]
5-(1,4-diazepane-1-sulfonyl)isoquinoline
Fasudil [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6696 [DBID]
Q0CH43PGXS [DBID]
AIDS108016 [DBID]
AIDS-108016 [DBID]
AT 877 [DBID]
AT-877 [DBID]
AT-877;HA-1077;AT877;HA1077;AT 877;HA 1077 [DBID]
Bio2_000386 [DBID]
Bio2_000866 [DBID]
BiomolKI_000038 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      ROCK-II, PKA, PKG, PKC, MLCK TargetMol T1606

    • Chemical Class:

      An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm an d cerebral ischemia. ChEBI CHEBI:43871

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10341A
      Cell Cycle/DNA Damage; TGF-beta/Smad; MedChem Express HY-10341A
      Fasudil Hcl(HA-1077; AT-877) is a potent inhibitor of ROCK-II, PKA, PKG, PKC, and MLCK with Ki of 0.33 ?M, 1.6 ?M, 1.6 ?M, 3.3 ?M and 36 ?M, respectively. MedChem Express HY-10341A
      ROCK MedChem Express HY-10341A
      ROCK-II, PKA, PKG, PKC, MLCK TargetMol T1606
      Tyrosine Kinase/Adaptors TargetMol T1606

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 225.9±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  1.74e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7769e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0265
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9664 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+004
      Log Koc:  4.381 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+010  hours   (9.132E+008 days)
    Half-Life from Model Lake : 2.391E+011  hours   (9.962E+009 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       2.54e-006       2.36         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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