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| Targets |
PI3K/Akt/mTOR-IN-2 targets the PI3K/Akt/mTOR signaling pathway, a critical pathway involved in regulating cell growth, survival, metabolism, and proliferation. The PI3K/Akt/mTOR pathway is frequently dysregulated in cancer, making it an important target for anticancer therapy. The compound inhibits the phosphorylation of Akt and mTOR and decreases the levels of PI3K, Akt, and mTOR. By inhibiting this pathway, the compound induces cancer cell cycle arrest and apoptosis.
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| ln Vitro |
PI3K/Akt/mTOR-IN-2 (Compound 23) shown strong anticancer effects with an IC50 ranging from 2.29 to 24.63 μM during a 72-hour period. This included MDA-MB-231, which had an IC50 of 2.29 μM [1]. Through cell cycle arrest in G0/G1, PI3K/Akt/mTOR-IN-2 (1 μM, 2 μM, and 4 μM; 24 hours) causes growth suppression of MDA-MB-231 cells. [1]. In MDA-MB-231 cells, PI3K/Akt/mTOR-IN-2 (1 μM, 2 μM, and 4 μM; 24, 48, and 72 hours) causes apoptosis in a way that is dependent on both time and dose [1]. Bax expression is upregulated and Bcl-2 expression is downregulated in MDA-MB-231 cells when exposed to PI3K/Akt/mTOR-IN-2 (1 μM, 2 μM, and 4 μM; 48 hours) [1]. By interfering with MMPs, building up ROS, decreasing GSH, and increasing intracellular toxins, PI3K/Akt/mTOR-IN-2 (1 μM, 2 μM, and 4 μM; 24 hours) causes mitochondrial dependency in MDA-MB-231 cells. Calcium-mediated apoptosis[1].
PI3K/Akt/mTOR-IN-2 is a potent inhibitor of the PI3K/Akt/mTOR pathway with anti-cancer effects. It shows selectivity against MDA-MB-231 cells with an IC50 of 2.29 μM. The compound reduces the phosphorylation of Akt and mTOR at 2 μM and decreases PI3K, Akt, and mTOR levels at 4 μM. It induces cancer cell cycle arrest and apoptosis. The compound has shown potential as a therapeutic agent in cancer treatment, particularly for tumors with aberrant PI3K/Akt/mTOR signaling. |
| ln Vivo |
In vivo activity data for PI3K/Akt/mTOR-IN-2 are not extensively detailed in the available literature. The compound has shown potential as a therapeutic agent in cancer treatment, particularly for tumors with aberrant PI3K/Akt/mTOR signaling. Given its potent inhibition of the PI3K/Akt/mTOR pathway and anti-cancer effects in vitro, it is expected to exhibit antitumor activity in animal models. However, specific in vivo efficacy studies and animal model data are not specified in the public domain. The compound is intended for research use.
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| Enzyme Assay |
The in vitro enzyme assay for PI3K/Akt/mTOR-IN-2 typically involves measuring the inhibition of PI3K, Akt, or mTOR kinase activity using kinase assays. Recombinant kinases are incubated with varying concentrations of the compound (typically 0.001-100 μM) in the presence of ATP and substrates. The kinase activity is measured by monitoring the phosphorylation of substrates using radioactive or fluorescence-based detection methods. The IC50 value is determined by plotting the percentage of inhibition against compound concentration.
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| Cell Assay |
Cell Proliferation Assay
Cell Types: PC3, BGC-823, A549, MCF-7, MDA-MB-231 cells and MCF-10A cells [1] Tested Concentrations: 0.5 - 100 μM Incubation Duration: 72 hrs (hours) Experimental Results: Demonstrated effective anti- The IC50 of cancer activity is 2.29 - 24.63 μM, among which the IC50 of MDA-MB-231 is 2.29 μM. Cell cycle analysis Cell Types: MDA-MB-231[1] Tested Concentrations: 1 μM, 2 μM and 4 μM Incubation Duration: 24 hrs (hours) Experimental Results: Induced growth inhibition of MDA-MB-231 cells via cell cycle arrest at G0/G1 . Apoptosis analysis Cell Types: MDA-MB-231[1] Tested Concentrations: 1 μM, 2 μM and 4 μM Incubation Duration: 24, 48 and 72 hrs (hours) Experimental Results: Both dose and time induced apoptosis in MDA-MB-231 cells The way. Western Blot Analysis Cell Types: MDA-MB-231[1] Tested Concentrations: 1 μM, 2 μM and 4 μM Incubation Duration: 48 hrs (hours) Experimental Results: Increased expression of Bax and diminished expression of Bcl-2 In vitro cellular assays for PI3K/Akt/mTOR-IN-2 typically involve treating cancer cell lines (such as MDA-MB-231) with the compound at concentrations ranging from 0.001 to 10 μM for 24-72 hours. Cell viability is assessed using MTT, CCK-8, or CellTiter-Glo assays. Cell cycle distribution is analyzed by flow cytometry after propidium iodide staining. Apoptosis is assessed using Annexin V/PI staining or caspase activity assays. The phosphorylation of Akt and mTOR is measured by Western blot. The compound is dissolved in DMSO and diluted in cell culture medium. |
| Animal Protocol |
In vivo animal studies for PI3K/Akt/mTOR-IN-2 are not extensively documented. For potential in vivo applications, the compound could be administered to mice via oral gavage or intraperitoneal injection at doses determined from preliminary studies. Tumor xenograft models using cancer cell lines sensitive to the compound could be used to evaluate antitumor efficacy. Tumor growth is monitored by caliper measurements. The compound's effects on PI3K/Akt/mTOR signaling in tumors would be assessed by Western blot.
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| ADME/Pharmacokinetics |
PI3K/Akt/mTOR-IN-2 is a potent inhibitor of the PI3K/Akt/mTOR pathway. The compound is soluble in DMSO and other organic solvents. Recommended storage conditions are typically -20°C for powder and -80°C for solvent. Detailed PK parameters such as half-life, Cmax, AUC, and bioavailability would require experimental determination. The compound's molecular weight and structural features suggest it may have moderate oral bioavailability.
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| Toxicity/Toxicokinetics |
Toxicity data for PI3K/Akt/mTOR-IN-2 are not extensively reported. The compound is intended for research use only and is not approved for human therapeutic applications. Standard preclinical toxicity assessments would include acute toxicity studies in rodents, repeated-dose toxicity studies, and assessment of off-target effects. As a PI3K/Akt/mTOR pathway inhibitor, the compound may affect normal cell growth and metabolism, which could contribute to potential toxicity. Appropriate safety precautions should be taken when handling.
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| References | |
| Additional Infomation |
PI3K/Akt/mTOR-IN-2 (CAS 2757804-89-8) is a potent inhibitor of the PI3K/Akt/mTOR signaling pathway. It exhibits anti-cancer effects and selectivity against MDA-MB-231 cells with an IC50 of 2.29 μM. The compound reduces the phosphorylation of Akt and mTOR at 2 μM and decreases PI3K, Akt, and mTOR levels at 4 μM. It induces cancer cell cycle arrest and apoptosis. The compound is used in preclinical research for cancer therapy. It is not approved for clinical use.
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| Molecular Formula |
C17H13F2NO
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| Molecular Weight |
285.288031339645
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| Exact Mass |
285.096
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| CAS # |
2757804-89-8
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| PubChem CID |
163322396
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| Appearance |
White to off-white solid powder
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| LogP |
3.7
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
21
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| Complexity |
370
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1C2=C(C=CC=C2)C2CCOC(C3=CC(F)=CC(F)=C3)C1=2
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| InChi Key |
XBYJYKHTEFYLFX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H13F2NO/c18-11-7-10(8-12(19)9-11)17-16-14(5-6-21-17)13-3-1-2-4-15(13)20-16/h1-4,7-9,17,20H,5-6H2
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| Chemical Name |
1-(3,5-difluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
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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 (~350.52 mM)
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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 | 3.5052 mL | 17.5260 mL | 35.0521 mL | |
| 5 mM | 0.7010 mL | 3.5052 mL | 7.0104 mL | |
| 10 mM | 0.3505 mL | 1.7526 mL | 3.5052 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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