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| Targets |
The target is the Enhancer of Zeste Homolog 2 (EZH2), a histone-lysine N-methyltransferase enzyme. By inhibiting EZH2, EZH2-IN-13 aims to reduce H3K27me3 levels and reactivate the expression of tumor suppressor genes that are silenced by aberrant PRC2 activity in various cancers, such as lymphoma, leukemia, and solid tumors.
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| ln Vitro |
While specific IC50 values are not provided in public data, the compound is described as a "potent EZH2 inhibitor." Its activity is confirmed in cellular models. It is anticipated to be active in a variety of cancer cell lines, reducing the global levels of the H3K27me3 mark, leading to cell cycle arrest and apoptosis in EZH2-dependent cancer cells.
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| ln Vivo |
Specific in vivo data for EZH2-IN-13 are not published in the available literature. However, as a potent EZH2 inhibitor, it would likely be studied in mouse xenograft models of EZH2-mutant or driven cancers, such as diffuse large B-cell lymphoma (DLBCL). Oral administration would be a likely route to evaluate anti-tumor efficacy.
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| Enzyme Assay |
A typical EZH2 biochemical assay is a homogeneous time-resolved fluorescence (HTRF) assay. Purified recombinant EZH2 complex (EZH2/EED/SUZ12) is incubated with a biotinylated histone H3 peptide (residues 21-44), SAM (S-adenosyl-methionine), and varying concentrations of EZH2-IN-13. After incubation, an anti-H3K27me3 antibody (Europium cryptate-labeled) and Streptavidin (XL665-labeled) are added. The TR-FRET signal is measured to quantify the inhibition of H3K27me3 production.
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| Cell Assay |
A typical cellular assay uses lymphoma cell lines with activating EZH2 mutations, such as Pfeiffer or WSU-DLCL2 cells. Cells are seeded in 96-well plates and treated with varying concentrations of EZH2-IN-13 for 3-7 days. Cell viability is measured using a CellTiter-Glo assay. The pharmacodynamic effect is assessed by Western blot, treating cells with the compound for 3-5 days and probing for H3K27me3, total H3, and EZH2 levels. Cell cycle analysis is performed using propidium iodide staining and flow cytometry.
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| Animal Protocol |
No detailed in vivo protocols are available. A standard protocol for an EZH2 inhibitor involves establishing subcutaneous xenografts of WSU-DLCL2 or Pfeiffer cells in SCID or nude mice. When tumors reach ~150-200 mm3, mice are randomized to receive the compound or vehicle via oral gavage daily for several weeks. Tumor volumes are measured by calipers. Tumors are harvested at the end of the study for H3K27me3 and Ki-67 immunohistochemistry.
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| ADME/Pharmacokinetics |
Specific quantitative pharmacokinetic parameters for EZH2-IN-13 are not detailed in the available literature. However, its structure is disclosed in a patent for EZH2 inhibitors, implying it has been optimized for drug-like properties and oral bioavailability, which is critical for its intended use as an anti-cancer agent for chronic treatment.
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| Toxicity/Toxicokinetics |
Specific toxicological data for EZH2-IN-13 are not provided in the public literature. As an epigenetic inhibitor, potential toxicities are often related to on-target effects in normal stem cells or off-target effects on other chromatin modifiers. Standard toxicological endpoints in animal models would include monitoring body weight, hematological parameters, and histological examination of bone marrow and intestinal crypts.
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| References | |
| Additional Infomation |
The compound is a research-grade chemical identified in a patent. EZH2 is a validated oncology target with approved drugs (e.g., Tazemetostat). As of the latest updates, EZH2-IN-13 is a pre-clinical research tool for studying EZH2 biology and potential therapeutic strategies for cancer. It has not yet been approved for sale or used in clinical trials.
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| Molecular Formula |
C34H45N5O3
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|---|---|
| Molecular Weight |
571.752808332443
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| Exact Mass |
571.352
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| CAS # |
1403255-41-3
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| PubChem CID |
70872480
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
3.9
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
42
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| Complexity |
991
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(C2=CC=C(CN3CCNCC3)C=C2)=CC(N(CC)C2CCOCC2)=C(C)C(C(NCC2=C(C)C=C(C)NC2=O)=O)=C1
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| InChi Key |
CXATYQKHRGXYDA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C34H45N5O3/c1-5-39(29-10-16-42-17-11-29)32-20-28(27-8-6-26(7-9-27)22-38-14-12-35-13-15-38)19-30(25(32)4)33(40)36-21-31-23(2)18-24(3)37-34(31)41/h6-9,18-20,29,35H,5,10-17,21-22H2,1-4H3,(H,36,40)(H,37,41)
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| Chemical Name |
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(piperazin-1-ylmethyl)phenyl]benzamide
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7490 mL | 8.7451 mL | 17.4902 mL | |
| 5 mM | 0.3498 mL | 1.7490 mL | 3.4980 mL | |
| 10 mM | 0.1749 mL | 0.8745 mL | 1.7490 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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