ChemSpider 2D Image | CPI-613 | C22H28O2S2

CPI-613

  • Molecular FormulaC22H28O2S2
  • Average mass388.586 Da
  • Monoisotopic mass388.153076 Da
  • ChemSpider ID28189062

More details:






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

6,8-Bis(benzylsulfanyl)octanoic acid [ACD/IUPAC Name]
6,8-Bis(benzylsulfanyl)octansäure [German] [ACD/IUPAC Name]
6,8-Bis(benzylthio)-octanoic acid
6,8-Bis[(phenylmethyl)thio-octanoic acid
95809-78-2 [RN]
Acide 6,8-bis(benzylsulfanyl)octanoïque [French] [ACD/IUPAC Name]
CPI-613
E76113IR49
MFCD22420826
Octanoic acid, 6,8-bis[(phenylmethyl)thio]- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2125
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2125
      no pictogram Axon Medchem 2125
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2125
      Warning Axon Medchem 2125
    • Bio Activity:

      CPI-613 is an E1? pyruvate dehydrogenase (PDH) modulator that prevents cancer cells from metabolizing glucose for energy. MedChem Express HY-15453
      Dehydrogenases Tocris Bioscience 5348
      Enzymes Tocris Bioscience 5348
      Metabolism/Protease MedChem Express HY-15453
      Metabolism/Protease; MedChem Express HY-15453
      Other Dehydrogenases Tocris Bioscience 5348
      PDH and KGDH inhibitor Tocris Bioscience 5348
      Pyruvate dehydrogenase MedChem Express HY-15453
      Pyruvate dehydrogenase (PDH) and ?-ketoglutarate dehydrogenase (KGDH) inhibitor. Disrupts tumor cell mitochondrial metabolism, and increases mitochondrial reactive oxygen species (ROS) production in H 460 lung carcinoma cells. Has no effect on KGDH activity in normal bronchial epithelial cells. Induces cell death of multiple tumor cell lines selectively over normal cells in vitro. Inhibits tumor gr owth of H460 and BxPC-3 tumor cell xenografts in mice. Tocris Bioscience 5348
      Pyruvate dehydrogenase (PDH) and ?-ketoglutarate dehydrogenase (KGDH) inhibitor. Disrupts tumor cell mitochondrial metabolism, and increases mitochondrial reactive oxygen species (ROS) production in H460 lung carcinoma cells. Has no effect on KGDH activity in normal bronchial epithelial cells. Induces cell death of multiple tumor cell lines selectively over normal cells in vitro. Inhibits tumor growth of H460 and BxPC-3 tumor cell xenografts in mice. Tocris Bioscience 5348
      Pyruvate dehydrogenase (PDH) and alpha-ketoglutarate dehydrogenase (KGDH) inhibitor. Disrupts tumor cell mitochondrial metabolism, and increases mitochondrial reactive oxygen species (ROS) production in H460 lung carcinoma cells. Has no effect on KGDH activity in normal bronchial epithelial cells. Induces cell death of multiple tumor cell lines selectively over normal cells in vitro. Inhibits tumor growth of H460 and BxPC-3 tumor cell xenografts in mice. Tocris Bioscience 5348

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1840.46
ACD/KOC (pH 5.5): 4412.29
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 70.36
Polar Surface Area: 88 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 337.9±3.0 cm3

Click to predict properties on the Chemicalize site






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