Physicochemical Properties
| Molecular Formula | C36H49CLFN7O4 |
| Molecular Weight | 698.27 |
| CAS # | 3031784-60-5 |
| 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 | G4/HDAC-IN-1 (0-10 μM; 1.5 h) demonstrates HDAC inhibitory activity by measuring nuclear extract, with an IC50 of 1.9 μM, and furthermore, it shows inhibitory activity on intracellular HDAC activity in MDA-MB-231 cells, with an IC50 value of 1.1 μM(1). G4 binding activity is observed with an IC50 of 0.4 μM in G4/HDAC-IN-1 (0-50 μM)[1]. With IC50s of 1.26, 0.03, 2.64, 0.65, and 1.38 μM, respectively, G4/HDAC-IN-1 (0-10 μM; 1.5 h) inhibits the activities of HDAC1, HDAC8, HDAC4, HDAC6, and HDAC11[1]. With KD values of 1.8, 3.6, and >10 μM, respectively, G4/HDAC-IN-1 (0-50 μM) binds to the Pu22, HRAS, and HTG21 sequences[1]. G4/HDAC-IN-1 (1.25-5.0 μM; 48 h) raises DNA G4 levels in a dose-dependent manner[1]. The cytotoxic activities of TNBC cell lines are inhibited by 1 (0-50 μM; overnight)[1]. |
| ln Vivo | Antitumor activity is demonstrated by G4/HDAC-IN-1 (2.5 mg/kg; ip once daily for 31 days)[1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: MDA-MB-231 cell line Tested Concentrations: 1.25, 2.5 and 5.0 μM Incubation Duration: 48 hrs (hours) Experimental Results: Increased the acetylation levels of HDAC1/2/3/8 substrate acetyl histone H3 (ac-H3), acetyl-histone H4 (ac-H4), and the HDAC6 substrate acetyl-α-tubulin (ac-Tub). Cell Cytotoxicity Assay[1] Cell Types: TNBC cell lines Tested Concentrations: 0-50 μM Incubation Duration: Overnight Experimental Results: demonstrated cytotoxic activities to MDA-MB-231, MDA-MB-468, SUM159PT and BT549 with IC50s of 4.1, 3.3, 7.4 and 6.5 μM, respectively. |
| Animal Protocol |
Animal/Disease Models: Five week-old female balb/c (Bagg ALBino) mouse with TNBC xenografts[1] Doses: 2.5 mg/ kg Route of Administration: intraperitoneal (ip)injection; 2.5 mg/kg one time/day; for 31 days Experimental Results: demonstrated well tolerance in vivo and demonstrated potent antitumor activity. |
| References |
[1]. Discovery of a Novel G-Quadruplex and Histone Deacetylase (HDAC) Dual-Targeting Agent for the Treatment of Triple-Negative Breast Cancer. J Med Chem. 2022 Sep 2. |
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 | 1.4321 mL | 7.1606 mL | 14.3211 mL | |
| 5 mM | 0.2864 mL | 1.4321 mL | 2.8642 mL | |
| 10 mM | 0.1432 mL | 0.7161 mL | 1.4321 mL |