Physicochemical Properties
| Molecular Formula | C21H18CLFN2O3 |
| Molecular Weight | 400.83 |
| CAS # | 3031418-84-2 |
| Appearance | Typically exists as solid at room temperature |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| ln Vitro | Topo I/COX-2-IN-1 (1H-30) (0-100 μM, 24 h) induces apoptosis by boosting caspase-3 activity in a dose-dependent manner and possesses anti-tumor cell proliferation effect[1]. In HGC-27 and RKO cells, Topo I/COX-2-IN-1 (1H-30) (0.04-0.37 μM, 48 h) significantly inhibits the expression of MMP-9 (matrix metalloproteinases) and decreases cell migration at 0.37 μM[1]. In cancer cells, Topo I/COX-2-IN-1 (1H-30) (10 μM, 48 h) can prevent the NF-κB pathway from being activated[1]. |
| ln Vivo | By boosting the expression of caspase-3 and lowering MMP-9 and COX-2 in tumor tissues, Topo I/COX-2-IN-1 (1H-30) (intraperitoneal injection, 100 mg/kg, twice a day, 14 days) may decrease tumor growth and cause apoptosis in BALB/c mice model infected with CT26.WT colon cancer cells[1]. |
| Cell Assay |
Cell Proliferation Assay[1] Cell Types: Colon cancer cell lines HGC-27, RKO, HT-29, SGC-7901, and CT26.WT Tested Concentrations: 0-100 μM Incubation Duration: Experimental Results: Inhibited the proliferation of CT26.WT, RKO, HT- 29, HGC-27 and SGC-7901 cells with the IC50 values of 3.04, 3.12, 16.93, 4.71 and 14.95 μM, respectively. Apoptosis Analysis[1] Cell Types: HGC-27, RKO cell lines Tested Concentrations: 1.1 μM, 3.3 μM, 10 μM Incubation Duration: 24 hrs (hours) Experimental Results: Increased caspase-3 positive cells to 55.94% and 69.46 % at 10 μM comparing to 1.08% and 9.39% in the untreated group in RKO and HGC-27 cells respectively. Cell Cycle Analysis[1] Cell Types: HGC-27, RKO cell lines Tested Concentrations: 1.1 μM, 3.3 μM, 10 μM Incubation Duration: Experimental Results: Induced blocked in G2/M phase Dramatically. |
| Animal Protocol |
Animal/Disease Models: balb/c (Bagg ALBino) mouse model infected with CT26.WT colon cancer cells[1] Doses: 100 mg/ kg Route of Administration: intraperitoneal (ip)injection; twice a day; 14 days Experimental Results: Significant reduction in tumor size and tumor weight and no significant differences in body weight, organs. Animal/Disease Models: SD rats[1] Doses: 100 mg/kg Route of Administration: intraperitoneal (ip)injection ; once Experimental Results: b>The pharmacokinetic/PK parameters of Topo I/COX-2-IN-1 (1H-30) Parameter Topo I/COX-2-IN-1 (1H-30) t1/2 1.56 h Tmax 0.67 h Cmax 20.19 μg/mL AUC0-t 18.20 mg/L·h AUC0‑inf_obs 18.60 mg/L·h |
| References |
[1]. N-2-(Phenylamino) Benzamide Derivatives as Dual Inhibitors of COX-2 and Topo I Deter Gastrointestinal Cancers via Targeting Inflammation and Tumor Progression. J Med Chem. 2022 Jul 22. |
Solubility Data
| 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 |
| 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 (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *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). 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)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL 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). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4948 mL | 12.4741 mL | 24.9482 mL | |
| 5 mM | 0.4990 mL | 2.4948 mL | 4.9896 mL | |
| 10 mM | 0.2495 mL | 1.2474 mL | 2.4948 mL |