ChemSpider 2D Image | Erastin | C30H31ClN4O4

Erastin

  • Molecular FormulaC30H31ClN4O4
  • Average mass547.044 Da
  • Monoisotopic mass546.203369 Da
  • ChemSpider ID9390002

More details:

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

2-(1-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}ethyl)-3-(2-ethoxyphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl)-3-(2-ethoxyphenyl)quinazolin-4(3H)-one
2-(1-{4-[(4-Chlorphenoxy)acetyl]-1-piperazinyl}ethyl)-3-(2-ethoxyphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1-{4-[2-(4-Chlorophénoxy)acétyl]-1-pipérazinyl}éthyl)-3-(2-éthoxyphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(1-{4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl)-3-(2-ethoxyphenyl)-3,4-dihydroquinazolin-4-one
2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4-quinazolinone
2-[1-[4-[2-(4-CHLOROPHENOXY)ACETYL]-1-PIPERAZINYL]ETHYL]-3-(2-ETHOXYPHENYL)-4(3H)-QUINAZOLINONE
4(3H)-Quinazolinone, 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)- [ACD/Index Name]
571203-78-6 [RN]
Erastin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Target Organs:

      Ferroptosis activator TargetMol T1765

    • Chemical Class:

      A member of the class of quinazolines that is quinazolin-4(3H)-one in which the hydrogens at positions 2 and 3 are replaced by 1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl and 2-ethoxyphenyl gro ups, respectively. It is an inhibitor of voltage-dependent anion-selective channels (VDAC2 and VDAC3) and a potent ferroptosis inducer. ChEBI CHEBI:94287

    • Bio Activity:

      Antitumor agent; selective for cells expressing oncogenic RAS. Also Ferroptosis activator; induces oxidative, non-apoptotic cell death in tumors by modulating mitochondrial voltage-dependent anion cha nnels (VDAC). Cell permeable. Tocris Bioscience 5449
      Antitumor agent; selective for cells expressing oncogenic RAS. Also Ferroptosis activator; induces oxidative, non-apoptotic cell death in tumors by modulating mitochondrial voltage-dependent anion channels (VDAC). Cell permeable. Tocris Bioscience 5449
      Erastin is a compound that interacts with VDAC, blocked and reversed mitochondrial depolarization after microtubule destabilizers in intact cells and antagonized tubulin-induced VDAC blockage in planar bilayers. MedChem Express HY-15763
      Erastin is a compound that interacts with VDAC, blocked and reversed mitochondrial depolarization after microtubule destabilizers in intact cells and antagonized tubulin-induced VDAC blockage in planar bilayers. ;IC50 Value: 0.1 uM (VDAC-2) [1];Target: VDAC-2Voltage-dependent anion channels are a class of porin ion channel located on the outer mitochondrial membrane. This major protein of the outer mitochondrial membrane of eukaryotes forms a voltage-dependent anion-selective channel (VDAC) that behaves as a general diffusion pore for small hydrophilic molecules. erastininduced RAS-RAF-MEK-dependent non-apoptotic cell death via VDAC2 [2]. MedChem Express HY-15763
      Ferroptosis TargetMol T1765
      Ion Channels Tocris Bioscience 5449
      Membrane Transporter/Ion Channel MedChem Express HY-15763
      Membrane Transporter/Ion Channel; MedChem Express HY-15763
      Metabolism TargetMol T1765
      Mitochondria VDAC modulator; also Ferroptosis activator Tocris Bioscience 5449
      Other Channel Modulators Tocris Bioscience 5449
      VDAC MedChem Express HY-15763

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.4±35.7 °C
Index of Refraction: 1.634
Molar Refractivity: 151.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 695.14
ACD/KOC (pH 5.5): 3676.98
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.79
ACD/KOC (pH 7.4): 3997.82
Polar Surface Area: 75 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 424.4±7.0 cm3

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