| Field | Specification |
|---|---|
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C20H16BrN7O |
| Purity | |
| SMILES | |
| Form | Solid |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
PDK-IN-1 is an inhibitor of pyruvate dehydrogenase kinase (PDK), with IC50 values of 0.03 μM against PDK1 and 0.1 μM against HSP90. By targeting the PDH/PDK axis, it efficiently reduces tumor mass[1]. It is supplied as an off-white to yellow solid (C20H16BrN7O, MW 450.29) at 99.74% purity.
Physical & Chemical Properties
| CAS Number | 2897696-10-3 |
|---|---|
| Molecular Formula | C20H16BrN7O |
| Molecular Weight | 450.29 g/mol |
| Purity | 99.74% |
| Appearance | Solid |
| Color | Off-white to yellow |
| SMILES | BrC1=CC(C(C2=C(C3=CNC4=C3C=C(OC)C=C4)N=NC(N)=N2)=CN5C)=C5N=C1 |
| Signaling Pathway | Metabolic Enzyme/Protease; Cell Cycle/DNA Damage |
| Solubility | In Vitro: DMSO: 25 mg/mL (55.52 mM; Requires sonication and warming and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO) |
| Storage | 4°C, sealed storage, away from moisture and light. In solvent: -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light). |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Biological Activity
IC50 & Target
IC50: 0.03 ± 0.005 μM (PDK1); 0.1 μM (HSP90)[1]
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 the Safety Data Sheet and your institution's chemical hygiene plan.
In Vitro
| Solvent | Solubility | Notes |
|---|---|---|
| DMSO | 25 mg/mL (55.52 mM) | requires sonication and warming and heat to 60°C; use freshly opened DMSO (absorbed moisture lowers solubility) |
Aliquot the stock solution and store it at -80°C (up to 6 months) or -20°C (up to 1 month); sealed storage, away from moisture and light; avoid repeated freeze-thaw cycles.
In Vivo
Choose the formulation that suits the animal model and route of administration; percentages are volume ratios of the final working solution. Start from a clear DMSO stock (see In Vitro above), add the co-solvents one at a time in the order listed, mixing after each addition, and prepare the working solution fresh on the day of dosing. If precipitation or phase separation occurs, gentle warming or sonication can help.
Protocol 1
| Composition | 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% saline |
|---|---|
| Result | ≥ 2.5 mg/mL (5.55 mM); clear solution |
| How to prepare | Gives a clear solution at ≥ 2.5 mg/mL (saturation not determined). For 1 mL of working solution: add 100 μL DMSO stock (25.0 mg/mL) to 400 μL PEG300; then 50 μL Tween-80; then 450 μL saline to bring the volume to 1 mL. Saline: dissolve 0.9 g sodium chloride in ddH2O and make up to 100 mL. |
Data provided by the manufacturer.
In Vitro
PDK-IN-1 shows 2D cytotoxic activity against the PSN-1 and BxPC-3 pancreatic cell lines, with respective IC50 values of 0.1 ± 0.04 and 1.0 ± 0.2 μM. In 3D, PDK-IN-1 is also cytotoxic, with respective IC50 values of 3.3 ± 0.2 and 11.9 ± 1.1 μM[1].
In Vivo
PDK-IN-1 reduces tumor mass slightly more effectively than cisplatin[1]. In Lewis Lung Carcinoma (LLC)-bearing mice, PDK-IN-1 strongly reduces PDH phosphorylation[1].
| Animal Model | LLC-bearing C57BL mice[1] |
|---|---|
| Dosage | 20 mg/kg |
| Administration | IP, daily, days 7-14 |
| Result | Reduced more tumor mass than cisplatin (tumor inhibition by 86 and 84% for compound 7o and cisplatin, respectively). Induced a body weight loss much lower than that induced by cisplatin and gemcitabine. |
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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