ChemSpider 2D Image | UMI-77 | C18H14BrNO5S2

UMI-77

  • Molecular FormulaC18H14BrNO5S2
  • Average mass468.341 Da
  • Monoisotopic mass466.949677 Da
  • ChemSpider ID859711

More details:

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

[(4-{[(4-Bromophenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(4-{[(4-Bromphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
{[4-(4-BROMOBENZENESULFONAMIDO)-1-HYDROXYNAPHTHALEN-2-YL]SULFANYL}ACETIC ACID
2-[[4-[[(4-bromophenyl)sulfonyl]amino]-1-hydroxy-2-naphthalenyl]thio]-acetic acid
2-{[4-(4-BROMOBENZENESULFONAMIDO)-1-HYDROXYNAPHTHALEN-2-YL]SULFANYL}ACETIC ACID
518303-20-3 [RN]
Acetic acid, 2-[[4-[[(4-bromophenyl)sulfonyl]amino]-1-hydroxy-2-naphthalenyl]thio]- [ACD/Index Name]
Acide [(4-{[(4-bromophényl)sulfonyl]amino}-1-hydroxy-2-naphtyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
MFCD03471890
UMI-77
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41639612 [DBID]
EU-0015042 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Apoptosis MedChem Express HY-18628
      Apoptosis; MedChem Express HY-18628
      Bcl-2 Family MedChem Express HY-18628
      UMI-77 is a novel selective Mcl-1 SMI inhibitor. MedChem Express HY-18628
      UMI-77 is a novel selective Mcl-1 SMI inhibitor. UMI-77 binds to the BH3 binding groove of Mcl-1 with Ki of 490 nM, showing selectivity over other members of anti-apoptotic Bcl-2 members. ;IC50 value: 490 nM (Ki, for Mcl-1);Target: Mcl-1;In vitro: UMI-77 inhibits cell growth and induces apoptosis in PC cells in a time and dose-dependent manner, accompanied by cytochrome c release and caspase-3 activation. Co-immunoprecipitation experiments revealed that UMI-77 blocks the heterodimerization of Mcl-1/Bax and Mcl-1/Bak in cells, thus antagonizing the Mcl-1 function.;In vivo: In an BxPC-3 xenograft model, UMI-77 effectively inhibited tumor growth. UMI-77 selectively binds Mcl-1, induce Bax/Bak dependent apoptosis in PC cells and exhibits single-agent antitumor activity in a BxPC-3 xenograft model, providing promising evidence for therapeutic potential of Mcl-1 inhibitors against PC. MedChem Express HY-18628

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

Density: 1.8±0.1 g/cm3
Boiling Point: 661.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.7±34.3 °C
Index of Refraction: 1.781
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.70
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 261.2±5.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-016  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  3.579
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1869 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -17.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2707
 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):  6.28E-011 Pa (4.71E-013 mm Hg)
  Log Koa (Koawin est  ): 21.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+004 
       Octanol/air (Koa) model:  3.46E+008 
   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 = 206.3863 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.824E+004
      Log Koc:  4.765 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.211E+015  hours   (2.588E+014 days)
    Half-Life from Model Lake : 6.776E+016  hours   (2.823E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.44e-006       1.24         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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