Physicochemical Properties
| Molecular Formula | C31H35CL2N5O3 |
| Molecular Weight | 596.55 |
| CAS # | 2485779-34-6 |
| PubChem CID | 163322278 |
| Appearance | Typically exists as solid at room temperature |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 41 |
| Complexity | 816 |
| Defined Atom Stereocenter Count | 0 |
| 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 | ATX inhibitor 13 (compound 10c) exhibits cytotoxic and antiproliferative action against MCF-7, MDA-MB-231, A549, NCI-H1581, H2228, Hep3B, and RAW264 at concentrations of 0–20 μM during a 72-hour period.Seven cells. One]. ATX inhibitor 13 (0-1μM, 0-72 hours) prevents RAW264 from migrating.7 cells in a dose-dependent way, and as the concentration rises, there is a noticeable downregulation of colony count and colony area [1]. The 72-hour ATX inhibitor 13 (0-1 μM) inhibits RAW264 in a dose-dependent manner.colony development in 7 cells [1]. In RAW264, ATX inhibitor 13 (0–1 μM, 48 hours) causes mild apoptosis.7 cells in an order of magnitude [1]. RAW264 is arrested by ATX inhibitor 13 (0-1 μM, 48 hours).G2 phase 7 cells [1]. |
| ln Vivo | The safety profile of ATX inhibitor 13 (compound 10c) in C57BL/6J mice (0-1000 mg/kg, po, once) is deemed acceptable [1]. |
| Cell Assay |
Cell proliferation assay Cell Types: MCF-7, MDA-MB-231, A549, NCI-H1581, H2228, Hep3B, RAW264.7[1] Tested Concentrations: 0-20 μM Incubation Duration: 72 hrs (hours) Experimental Results: Shows cytotoxicity and anti- Proliferative activity against MCF-7, MDA-MB-231, A549, NCI-H1581, H2228, Hep3B and RAW264.7 cell lines with IC50 values of 3.87 ± 0.37, 3.29 ± 0.37, 6.59 ± 0.26, 4.76 ± 0.57, 4.27 ± 0.21, 0.58 ± 0.11 and 0.63 ± 0.26 μM. Apoptosis analysis Cell Types: RAW264.7 cells [1] Tested Concentrations: 0 μM, 0.1 μM, 0.25 μM, 0.5 μM and 1 μM Incubation Duration: 48 h Experimental Results: Induction of apoptosis in a dose-dependent manner, apoptosis rate are 6.48% (0.1 μM), 7.73% (0.25 μM), 8.60% (0.5 μM) and 9.17% (1 μM). Cell cycle analysis Cell Types: RAW264.7 cells [1] Tested Concentrations: 0 μM, 0.1 μM, 0.25 μM, 0.5 μM and 1 μM Incubation Duration: 24 hrs (hours) Experimental Results: In one dose resulted in significant G2 phase of RAW264.7 cells In an arrest-dependent manner, the percentage of cells in G2 phase slightly increased from 10.90% to 90.16% (0-1 μM). |
| Animal Protocol |
Animal/Disease Models: C57BL/6J mice (5 groups, 4 mice per group) [1] Doses: 5000, 3200, 2500 and 1000 mg/kg Route of Administration: Orally, once Experimental Results: With acceptable safety, No obvious safety issues were shown. |
| References | [1]. Lei H, et al. Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors. Eur J Med Chem. 2022;236:114307. |
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 | 1.6763 mL | 8.3815 mL | 16.7631 mL | |
| 5 mM | 0.3353 mL | 1.6763 mL | 3.3526 mL | |
| 10 mM | 0.1676 mL | 0.8382 mL | 1.6763 mL |