PKM2-IN-3 - Moligand™, 10 mM in DMSO , CAS No.2408841-19-8

CAS: 2408841-19-8 Cat. No.: P1496844 Formula: C₂₁H₂₂O₄ Peso molecolare: 338.40

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

PKM2-IN-3 is an inhibitor of PKM2 kinase with an IC 50 value of 4.1 μM. PKM2-IN-3 exhibits an anti-neuroinflammatory effect by inhibiting PKM2-mediated glycolysis and NLRP3 activation.

Specifications

Specifiche e purezza

Moligand™, 10 mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Nomi e identificatori

• Peso molecolare: 338.40

Application Protocols

Validated application details are not provided in this listing.

• Tested applications (e.g., enzyme assays, CETSA/DSF, cellular target engagement): Not specified for this item; refer to CoA/Spec Sheet.
• Recommended stock concentrations and dilution schemes: Not specified for this item; refer to CoA/Spec Sheet.
• Positive controls, orthogonal assays, or counter-screens: Not specified for this item; refer to CoA/Spec Sheet.

General practice for small-molecule tool compounds:

• Prepare 10–50 mM DMSO stocks, sterile-filter if compatible, and dispense using low-retention tips/plates.
• Design 10-point (or greater) serial dilutions spanning anticipated potency with triplicate wells.
• Include vehicle controls (matched DMSO), and where possible, a reference compound.

For definitive, lot-specific instructions, consult the CoA/Spec Sheet.

Biological Roles

Biological context (general, not item-specific claims):

• PKM2 (pyruvate kinase M2) is a glycolytic enzyme that catalyzes the conversion of phosphoenolpyruvate (PEP) to pyruvate with concomitant ATP production. PKM2 can exist in different oligomeric states (commonly a highly active tetramer and a less active dimer), enabling metabolic flux regulation in response to cellular signals and ligand binding.
• Modulators of PKM2 (activators or inhibitors) are widely used as tools to probe glycolytic control, metabolic reprogramming, and the interplay between metabolism and cellular signaling. Such probes can influence metabolite pools (e.g., PEP, pyruvate, ATP/ADP ratios) and are utilized to dissect pathways linking energy metabolism to biosynthetic and regulatory networks.

Important notes:

• The precise selectivity profile, binding mode, and cellular permeability of PKM2-IN-3 are Not specified for this item; refer to CoA/Spec Sheet and primary literature if available.
• When using putative PKM2 modulators, incorporate orthogonal controls (e.g., genetic perturbation, alternative probe chemotypes) to confirm target-related phenotypes and to limit misinterpretation from off-target or assay-interference effects.

Buffer Applications

Not typically applicable. This product is a small-molecule research compound rather than a buffering agent.

Practical notes for assay buffers (general):

• Prepare high-concentration DMSO stocks and dilute into compatible assay buffers (e.g., HEPES, Tris, or phosphate) while maintaining low final organic solvent content (commonly ≤0.1–0.5% v/v DMSO).
• Verify compound stability over the assay time frame and consider using fresh dilutions to minimize decomposition or adsorption losses.

No item-specific buffer formulations or pH ranges are provided for this product.

Green Alternatives

As a bioactive small molecule used in discovery research rather than as a process solvent or bulk reagent, green-chemistry substitution is generally not applicable.

Practical sustainability considerations (general):

• Minimize DMSO and DMF usage by preparing high-concentration stocks and aliquoting to reduce waste.
• Employ micro-scale assays (low-volume plates) and automate liquid handling to cut solvent consumption.
• Use closed, light-protected containers to extend solution shelf-life and reduce the need for repeated preparations.
• Follow institutional waste segregation to enable appropriate solvent recycling where available.

If bulk handling or formulation development is anticipated, consult EH&S for greener solvent choices compatible with the intended bioassay platform; however, performance and target engagement must take precedence for chemical probe studies.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing specifications are provided for this item. It is supplied strictly for research use only (RUO).

General guidance (non-clinical):

• Compounds in discovery-grade libraries may be used in early-stage target validation, SAR exploration, and biophysical/biochemical profiling. They are not manufactured under GMP and are not intended for human or veterinary use.
• If transitioning to development contexts (e.g., in vivo research), additional characterization is typically required: definitive structure, impurity profile, salt form/hydrate state, stability indicating methods, and formulation compatibility. Such steps are beyond the current product scope and must be undertaken by the end user.

Research Use Note: For research use only.

Physical Properties

Item-specific physicochemical parameters have not been provided in the current listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable/unknown for a non-volatile small-molecule solid; specific data Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Item-specific solubility data are Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable for a solid; Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice, not item-specific):

• Many discovery-stage kinase modulators are supplied as solids formulated for dissolution in anhydrous DMSO at 10–50 mM, followed by dilution into assay buffers. Actual solubility and stability can vary by scaffold and should be verified empirically for this item.
• Hygroscopicity, polymorphism, and hydrate/solvate formation are scaffold-dependent; confirm on the CoA/Spec Sheet prior to use.

Quality and Grades

• Grade/Purity: Moligand™

What Moligand™ signifies (general description):

• Moligand™ denotes a discovery-grade, ligand-like small molecule suitable for screening, target validation, and mechanism-of-action studies in research settings. Typical expectations include: batch identity confirmation (e.g., NMR/HRMS), research-grade purity appropriate for biochemical/cellular assays, and careful handling/packaging to preserve potency.

Item-specific details:

• Stated purity specification, stabilizers, residual solvent limits, metal content, and chromatographic profiles are Not specified for this item; refer to CoA/Spec Sheet.

Implications for use:

• For quantitative biology, confirm purity and identity (via the CoA) and consider in-house QC (HPLC/LC–MS) if required.
• For structure–activity relationship (SAR) work, retain the batch/lot number and CoA to ensure reproducibility across experiments.

UV/fluorescence background considerations:

• Low intrinsic UV/Vis absorbance outside typical assay read windows is often desirable but scaffold-dependent; verify on CoA or test in the intended assay format (e.g., fluorescence polarization, AlphaScreen, enzyme kinetics).

Reaction and Applications

This product is intended as a bioactive research compound, not as a general-purpose synthetic reagent.

• Synthetic reaction use: Not typically applicable. No item-specific reactivity, coupling behavior, or protective-group compatibility is provided. Do not assume suitability for named reactions without structural information.

Research application context (general, non-item-specific):

• Small-molecule probes labeled “IN” often serve as tool compounds in biochemical assays, target engagement studies (e.g., enzyme activity assays, thermal shift, CETSA), and cell-based readouts where dissolving in DMSO stocks and careful dose–response design are standard.
• For mechanistic studies, orthogonal readouts (biochemical potency, biophysical binding, and cellular activity) help confirm on-target effects.

Practical tips:

• Establish solubility and stability in the chosen assay buffer (time-course checks over assay duration).
• Include solvent controls and, where available, inactive analogs or counter-screens to assess off-target or assay-interference effects.

For item-specific application examples and concentrations, please consult the CoA/Spec Sheet or any associated application notes.

Reaction Conditions

Not applicable. This product is not provided for use in chemical transformations, and no reaction condition guidance (solvent/base/temperature/catalyst) is available for this item.

If you intend to use this molecule as a starting point for synthesis or derivatization:

• Obtain the full structure and confirm stability domains (thermal, oxidative, photolytic) from primary data.
• Establish compatibility through small-scale scouting experiments rather than relying on generic conditions.

Otherwise, please refer to the Solvent Selection and Application Protocols sections for guidance relevant to bioassay preparation and handling.

Safety and Handling

Hazard and safety information specific to this item has not been provided in the listing.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / Pictograms: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.

General laboratory precautions (good practice for small molecules):

• Handle in a chemical fume hood, minimizing dust/aerosol generation. Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. For weighed solids, consider antistatic and micro-spatula techniques; for DMSO stocks, avoid skin contact due to transdermal carries.
• Avoid inhalation, ingestion, and contact with skin/eyes. Wash thoroughly after handling.
• Storage incompatibilities: Segregate from strong oxidizers and acids/bases unless compatibility is known. Keep solutions in sealed, chemically compatible containers.
• First-aid overview: If on skin/eyes, rinse with plenty of water for at least 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth. Seek medical attention in all cases. Defer to the SDS for authoritative instructions.
• Waste: Dispose of according to institutional hazardous waste protocols for organic research chemicals. Do not release to drains.

Note: In absence of item-specific safety data, treat as a potentially harmful research chemical and consult the SDS prior to use.

Solvent Selection

This product is a small-molecule research compound typically handled as concentrated stocks in polar aprotic solvents.

General solvent guidance (practice-based, not item-specific specifications):

• Primary choice: Anhydrous DMSO for 10–50 mM stock solutions; adjust as dictated by observed solubility/assay needs.
• Secondary options: DMF, ethanol, or aqueous co-solvent systems (e.g., 0.5–2% DMSO in buffer) after establishing compatibility with assay components.
• Aqueous buffers: Use only after preparing a concentrated organic stock; avoid direct dissolution into water unless verified.

Miscibility and dilution tips:

• Pre-warm to ambient temperature and vortex/sonicate to aid dissolution. Filter 0.22 µm if particulate persists and the scaffold is filtration-stable.
• Minimize final organic cosolvent in biological assays (commonly ≤0.1–0.5% v/v DMSO) to avoid confounding effects.

Comparison notes (literature/general):

• DMSO vs DMF: DMSO offers broader solubilization and is more commonly accepted in bioassays; DMF can be more cytotoxic and hygroscopic.
• Ethanol: Lower solvating power for many heteroaromatics but may be preferable for certain enzymatic or biophysical assays with strict DMSO limits.

Always verify solvent compatibility with the target assay, materials (e.g., plasticware), and detection modality.

Storage and Reconstitution

Storage conditions (item-specific):

• Store at -80°C.
• Shipped in: Dry ice packs + Cold packs.

General handling and reconstitution (practice-based, not item-specific specifications):

• Upon receipt, allow the sealed container to equilibrate to room temperature in a desiccator before opening to minimize moisture condensation.
• Reconstitute in anhydrous DMSO to prepare concentrated stock solutions (commonly 10–50 mM), unless the CoA/Spec Sheet specifies an alternative solvent.
• Aliquot stocks into single-use, inert vials or low-bind tubes to avoid repeated freeze–thaw and adsorption losses.
• Store aliquots at -80°C, protected from light and moisture. Avoid frost-free freezers that cycle temperatures.
• Thaw on ice or at room temperature just before use; do not refreeze partially used aliquots when possible. If refreezing is necessary, limit freeze–thaw cycles and verify stability by LC–MS or HPLC.

Stability notes:

• Solution stability, photostability, and moisture sensitivity are scaffold-dependent and Not specified for this item; refer to CoA/Spec Sheet for any available stability data.

Research Use Note: For research use only.

Structure and Identity

This product is supplied as a small-molecule screening compound under the name PKM2-IN-3 (SKU: P1496844). Item-specific structural identifiers are not fully disclosed in the current listing.

• CAS: 2408841-19-8
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general context):

• PKM2-IN-3 denotes a member of a chemical probe series designed to modulate pyruvate kinase M2 (PKM2) activity. However, without an explicit structure, functional-group annotations (e.g., heteroaromatic cores, H-bond donors/acceptors, stereochemistry) cannot be confirmed for this specific item.

2D structure description:

• Not available in this listing. Please consult the product CoA/Spec Sheet or SDS for definitive structure-related identifiers and a structural depiction if provided.

Synthetic Utility

Not typically applicable. This product is intended as a finished tool compound for biological research rather than as a synthetic intermediate.

General considerations (when repurposed, not item-specific):

• Without a disclosed structure, reactivity, functional-group tolerance, and protection/deprotection strategies cannot be inferred.
• If analog synthesis or derivatization is desired, obtain the full structural information and plan retrosynthesis based on the scaffold’s core (e.g., heteroaromatic vs. aliphatic frameworks), paying attention to chemoselectivity and late-stage diversification tactics.

For this catalog item, no synthetic building-block guidance or named-reaction compatibility is provided. Refer to the CoA/Spec Sheet for any available structural details before attempting chemical modification.

Target Specificity

Item-specific target, selectivity panel results, Ki/IC50 values, and off-target profiles are not provided in this listing.

• Target name: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity/ortholog data: Not specified for this item; refer to CoA/Spec Sheet.
• Assay context (biochemical vs cellular) and conditions used to derive potencies: Not specified for this item; refer to CoA/Spec Sheet.

Note: While the product name suggests a target class, definitive specificity information must come from the CoA/Spec Sheet or primary references associated with this exact catalog item/lot.