| Field | Specification |
|---|---|
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C36H43NO7S3 |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
PKM2/PDK1-IN-1, one of a series of shikonin thioether derivatives, is a dual inhibitor of PKM2 and PDK1. It inhibits the proliferation of NSCLC cells and induces apoptosis, increasing intracellular ROS production and modulating apoptotic proteins to engage both the mitochondrial and death receptor pathways[1]. It has the molecular formula C36H43NO7S3 and a molecular weight of 697.92 g/mol.
Physical & Chemical Properties
| CAS Number | 3041957-90-5 |
|---|---|
| Molecular Formula | C36H43NO7S3 |
| Molecular Weight | 697.92 g/mol |
| SMILES | COC([C@@H](NC(CCCC[C@@H]1CCSC(S1)C2=C(C=CC=C2)C)=O)CS[C@@H](C3=CC(C4=C(C=CC(O)=C4C3=O)O)=O)C/C=C(C)\C)=O |
| Signaling Pathway | Metabolic Enzyme/Protease; PI3K/Akt/mTOR; Protein Tyrosine Kinase/RTK; JAK/STAT Signaling; Apoptosis |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with your institution's chemical hygiene plan.
In Vitro
PKM2/PDK1-IN-1 (0.5-4 μM; 24 h) shows synergistic anticancer effects together with Gefitinib[1]. PKM2/PDK1-IN-1 (0.5 μM; 24 h) regulates apoptotic proteins in both the mitochondrial and death receptor pathways[1]. In lung cancer cells, PKM2/PDK1-IN-1 (0.5 μM, 1 μM; 24 h) dissipates the mitochondria transmembrane potential (ΔΨm) and causes intracellular ROS accumulation[1]. In H1975 cells, PKM2/PDK1-IN-1 (1 μM, 2 μM; 24 h) inhibits PDK1 and raises downstream PDH activity[1]. PKM2/PDK1-IN-1 lowers the intracellular NADPH concentration and increases ATP production in H1975 cells[1].
Cell Viability Assay[1]
| Cell Line | H1975 cells |
|---|---|
| Concentration | 0.5 μM, 1 μM, 2 μM, 4 μM24 h; with 2.5-20 μM Gefitinib |
| Incubation Time | 24 h |
| Result | Synergistically induced cell apoptosis. |
Western Blot Analysis[1]
| Cell Line | H1975 cells |
|---|---|
| Concentration | 0.5 μM |
| Incubation Time | 24 h; with 10 μM Gefitinib |
| Result | Increased the protein levels of Cleaved Caspase-9, -3, and Cytochrome c. Deceased the protein levels of p-AKT, p-EGFR, Bcl-2. |
In Vivo
In vivo, PKM2/PDK1-IN-1 at 2.4 mg/kg or 4.8 mg/kg (6 times in 2 days) suppresses H1975 xenograft tumor growth in nude mice, with low toxic side effects[1].
| Animal Model | Nude mice with H1975 xenograft tumor (6-week-old)[1] |
|---|---|
| Dosage | 4.8 mg/kg; dispersed in 20% DMSO |
| Administration | IP; every two days for a total of 6 times, for 11 days |
| Result | Inhibited tumor growth. |
| Animal Model | For acute toxicity in ICR mice (8-week-old)[1] |
|---|---|
| Dosage | 2.4, 4.8, 9.6, 19.2, 38.4 mg/kg; dissolved in 20% DMSO |
| Administration | IP; singel dose; observed for 14 days |
| Result | Exhibited little side effect in mice. |
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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