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Purity: ≥98%
PKM2-IN-1 is a novel and potent inhibitor of pyruvate kinase M2 (PKM2) with an IC50 of 2.95 μM. Pyruvate kinase M2 (PKM2) is a rate-limiting enzyme of the glycolytic pathway which is highly expressed in cancer cells. Cancer cells rely heavily on PKM2 for anabolic and energy requirements, and specific targeting of PKM2 therefore has potential as strategy for cancer therapy. PKM2-IN-1 displayed more potent PKM2 inhibitory activity than the reported optimal PKM2 inhibitor shikonin. PKM2-IN-1 also showed nanomolar antiproliferative activity toward a series of cancer cell lines with high expression of PKM2 including HCT116, Hela and H1299 with IC50 values ranging from 0.18 to 1.56 μM. Moreover, PKM2-IN-1 exhibited more cytotoxicity on cancer cells than normal cells. The identification of novel potent small molecule inhibitors of PKM2 not only offers candidate compounds for cancer therapy, but also provides a tool with which to evaluate the function of PKM2 in depth.
| ln Vitro |
PKM2-IN-1 (compound 3k) is an inhibitor of pyruvate kinase M2 (PKM2) having an IC50 of 2.95±0.53 μM. The majority of the investigated compounds exhibited some degree of PKM2 inhibition, according to the results, and certain compounds, including compound 3k and compound 6d, which are PKM2-IN-1, demonstrated more potent activity than the positive control shikonin. Examples of substances that exhibit dose-dependent inhibitory effects on PKM2 are PKM2-IN-1 and 6d. Conversely, these compounds have inhibitory effects as modest as shikonin on PKM1 and PKL. The results of the testing indicated that 3a, PKM2-IN-1, and 3r were the most effective compounds against HCT116 and HeLa cells, with IC50 values of 0.39 to 0.41 μM, 0.18 to 0.29 μM, and 0.18 to 0.38 μM, respectively [1].
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| References |
| Molecular Formula |
C18H19NO2S2
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|---|---|
| Molecular Weight |
345.478962182999
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| Exact Mass |
345.085
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| CAS # |
94164-88-2
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| PubChem CID |
131698387
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
3.5
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
23
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| Complexity |
549
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1C(C)=C(CSC(N2CCCCC2)=S)C(=O)C2C1=CC=CC=2
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| InChi Key |
STAFOGVMELKGRI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
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| Chemical Name |
(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate
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| Synonyms |
PKM2-IN-1; PKM2 IN-1; PKM2-IN 1
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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 : ~10 mg/mL (~28.95 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 8 mg/mL (23.16 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 80.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 8 mg/mL (23.16 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 80.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 8 mg/mL (23.16 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8945 mL | 14.4726 mL | 28.9452 mL | |
| 5 mM | 0.5789 mL | 2.8945 mL | 5.7890 mL | |
| 10 mM | 0.2895 mL | 1.4473 mL | 2.8945 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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