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| Targets |
PDI, Apoptosis[1][2]
(E/Z)-E64FC26 targets the protein disulfide isomerase (PDI) family, a group of enzymes that catalyze the formation, breakage, and rearrangement of disulfide bonds in proteins. It is a potent pan-inhibitor with affinity for PDIA1, PDIA3, PDIA4, TXNDC5, and PDIA6. The IC50 values for these targets are 1.9, 20.9, 25.9, 16.3, and 25.4 µM, respectively. By inhibiting PDIs, the compound disrupts protein folding and cellular redox homeostasis, leading to antitumor effects. |
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| ln Vitro |
In vitro, (E/Z)-E64FC26 demonstrates potent inhibitory activity against multiple PDI isoforms. It is a pan-inhibitor of the PDI family, showing IC50 values of 1.9 µM for PDIA1, 20.9 µM for PDIA3, 25.9 µM for PDIA4, 16.3 µM for TXNDC5, and 25.4 µM for PDIA6. Its activity is typically assessed in biochemical assays measuring PDI enzyme activity. The compound also has potential antitumor activity and can be used to study ferroptosis.
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| ln Vivo |
In vivo, (E/Z)-E64FC26 demonstrates anti-myeloma activity in preclinical studies. As a PDI inhibitor, it has potential for in vivo applications in cancer therapy. Studies in appropriate animal models of myeloma would be needed to evaluate its in vivo efficacy, pharmacokinetics, and safety profile. Its ability to inhibit multiple PDI isoforms suggests a broad mechanism of action that could be beneficial for cancer treatment.
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| Enzyme Assay |
For non-cellular enzyme/receptor binding studies, (E/Z)-E64FC26's activity is evaluated in PDI enzyme inhibition assays. Purified PDI isoforms (PDIA1, PDIA3, PDIA4, TXNDC5, PDIA6) are incubated with a substrate and varying concentrations of the compound. Enzyme activity is measured, and IC50 values are calculated from the dose-response curves. These assays confirm the compound's potency and selectivity as a pan-PDI inhibitor.
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| Cell Assay |
For in vitro cellular experiments, cancer cell lines, particularly myeloma cells, are cultured and treated with (E/Z)-E64FC26 at various concentrations. Cell viability is assessed using MTT or CellTiter-Glo assays to determine the compound's antiproliferative effects. The mechanism of action is probed by measuring markers of PDI inhibition and cellular redox state. The compound's ability to induce ferroptosis can also be assessed by measuring lipid peroxidation.
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| Animal Protocol |
In vivo animal studies for (E/Z)-E64FC26 are conducted in preclinical models of myeloma. The compound is administered via an appropriate route, such as intraperitoneal injection, at varying doses. Tumor volume is measured regularly using calipers, and body weight is monitored to assess toxicity. At the end of the study, tumors are harvested for histopathological analysis and to evaluate biomarkers of PDI inhibition and apoptosis.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (E/Z)-E64FC26 are not extensively detailed in the provided sources. It has a molecular weight of 340.38. The powder should be stored at -20°C for 3 years or 4°C for 2 years. In solvent, it is stable for 6 months at -80°C or 1 month at -20°C. Comprehensive pharmacokinetic studies are needed to fully characterize its absorption, distribution, metabolism, and excretion profile.
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| Toxicity/Toxicokinetics |
The toxicity profile of (E/Z)-E64FC26 is not explicitly detailed in the provided sources. As a research compound, standard laboratory safety precautions should be followed when handling it. It is intended for research use only and is not for human therapeutic applications. Its safety would be evaluated in the context of its development as an anticancer agent, but such data is not provided in the available sources.
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| References | |
| Additional Infomation |
(E/Z)-E64FC26 is a mixture of E- and Z-isomers that acts as a potent pan-inhibitor of the PDI family. It has a molecular formula of C19H23F3O2 and a molecular weight of 340.38. It inhibits PDIA1, PDIA3, PDIA4, TXNDC5, and PDIA6 with IC50 values of 1.9, 20.9, 25.9, 16.3, and 25.4 µM, respectively. This research compound demonstrates anti-myeloma activity and is for laboratory use only.
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| Molecular Formula |
C19H23F3O2
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|---|---|
| Molecular Weight |
340.37993645668
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| Exact Mass |
340.165
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| CAS # |
2285446-67-3
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| Related CAS # |
E64FC26;2285446-62-8
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| PubChem CID |
137796284
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
6.5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
24
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| Complexity |
468
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC(C1=C/C(=C\CCCCCCCC)/C2C=C(C(=CC=21)O)O)(F)F
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| InChi Key |
OWYMWLCFHDHVAH-UKTHLTGXSA-N
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| InChi Code |
InChI=1S/C19H23F3O2/c1-2-3-4-5-6-7-8-9-13-10-16(19(20,21)22)15-12-18(24)17(23)11-14(13)15/h9-12,23-24H,2-8H2,1H3/b13-9+
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| Chemical Name |
(1E)-1-nonylidene-3-(trifluoromethyl)indene-5,6-diol
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : 100 mg/mL (293.79 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (7.34 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.9379 mL | 14.6895 mL | 29.3789 mL | |
| 5 mM | 0.5876 mL | 2.9379 mL | 5.8758 mL | |
| 10 mM | 0.2938 mL | 1.4689 mL | 2.9379 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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