PTP1B/AKR1B1-IN-2 , CAS No.P1438690

CAS: P1438690 Cat. No.: P1438690 Formula: C₂₃H₂₃NO₄S₂ Peso molecolare: 441.56

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

PTP1B/AKR1B1-IN-2 (Compound 7f) is a dual PTP1B / AKR1B1 inhibitor (IC 50 s: 3.2 and 2.1 μM, K i s: 4.0 and 0.9μM). PTP1B/AKR1B1-IN-2 is an insulin-mimetic agent. PTP1B/AKR1B1-IN-2 improves glucose uptake in murine C2C12 myoblasts. PTP1B/AKR1B1-IN-2 can be used for research of Type 2 diabetes mellitus (T2DM).

Specifiche

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Nomi e identificatori

Peso molecolare

441.56

Application Protocols

No item-specific, validated application protocols are provided for this product. The following are general, non-binding guidelines for small-molecule inhibitor handling; optimize for your lab’s assays and consult the CoA/SDS.

General guidance (not item-specific):

• Stock preparation: Dissolve the solid in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Aliquot to single-use vials to avoid freeze–thaw cycles.
• Plate-based enzyme assay setup: Pre-incubate enzyme with serially diluted compound for 10–15 minutes at assay temperature, then initiate with substrate/cofactor. Maintain constant final DMSO across all wells. Include vehicle and positive-control inhibitor wells.
• Data quality: Use duplicate/triplicate wells, include a concentration spanning at least 8–10 points, and verify absence of aggregation (e.g., add 0.01% non-ionic detergent) or redox interference controls for phosphatase assays.
• Cell-based assays: Prepare intermediate dilutions in media; ensure final DMSO ≤0.1–0.5% v/v unless higher tolerance is validated. Assess cytotoxicity independently of pathway readouts.

Always adapt protocols to the specific enzyme source, detection method, and your compound’s solubility/stability profile.

Biological Roles

No item-specific biological data are supplied in the catalog record. The following context describes the biology of the named targets to guide experimental planning. These are literature/general notes and not specifications for this item.

PTP1B (protein tyrosine phosphatase 1B):

• A non-receptor tyrosine phosphatase anchored to the endoplasmic reticulum. It dephosphorylates multiple receptor and non-receptor tyrosine kinases and modulates signaling pathways including insulin and leptin signaling. Inhibition of PTP1B is widely used in research to probe tyrosine phosphorylation dynamics and metabolic signaling.
• Assay considerations: Phosphatases can be sensitive to buffer components (e.g., chelators, reducing agents). Include DTT or TCEP as recommended in assay protocols to maintain catalytic cysteine in the reduced state, while controlling for redox-active compound interference.

AKR1B1 (aldose reductase):

• An NADPH-dependent aldo-keto reductase that catalyzes reduction of glucose to sorbitol in the polyol pathway and reduces various aldehydes. Inhibition is used to study carbonyl stress and metabolic flux through the polyol pathway.
• Assay considerations: Monitor NADPH consumption spectrophotometrically (340 nm) or employ coupled/endpoint assays. Carefully control DMSO percentage and ionic strength.

General cautions:

• Off-target effects are common among PTP and AKR chemotypes. Use orthogonal readouts, inactive analogs, or genetic controls to attribute phenotypes to target modulation.
• Validate potency and selectivity under your assay conditions, as buffer composition, pH, and protein source can shift apparent activity.

Buffer Applications

This product is a small-molecule research inhibitor and is not itself a buffering agent. Therefore, classical buffer preparation guidance (pKa, buffering range, recipes) does not apply.

Practical notes for assay buffers (general; not item-specific):

• Choose buffers compatible with the target enzymes (e.g., HEPES or Tris for PTP1B assays at near-neutral pH; phosphate is often avoided in phosphatase assays to limit interference with phosphate detection chemistries).
• Maintain consistent DMSO concentration across samples and controls to avoid solvent-driven artifacts.
• For AKR1B1 assays, use buffers that maintain NADPH stability (protect from light; include Mg2+ only if required by coupled systems) and monitor pH drift during long kinetic runs.

For exact buffer compositions validated for this product, consult the CoA/Spec Sheet or develop assay-specific conditions based on your enzyme preparation and detection method.

Green Alternatives

As a bioactive small-molecule tool compound, this item itself is not replaceable by a “green” alternative without altering biological activity. However, greener handling can be implemented in the associated workflows.

Greener practice opportunities (general; not item-specific):

• Solvent selection: Prefer DMSO and water-based buffers over chlorinated solvents for stock preparation and dilutions. Avoid DMF/NMP unless necessary. Ethanol can serve as a co-solvent when biologically compatible.
• Minimizing solvent use: Prepare concentrated master stocks (e.g., 10–50 mM in DMSO) and perform serial dilutions to reduce total solvent volume and waste.
• Micro-scale assays: Use low-volume plates (384/1536-well) with acoustic dispensing to reduce plastic and solvent consumption.
• Waste management: Segregate halogenated from non-halogenated waste; neutralize acidic/basic streams if appropriate under institutional guidelines.
• Energy: Store only required aliquots at −20°C and keep the remainder sealed to limit freezer load and repeated temperature cycling.

Illustrative comparison (general solvent context):

• DMSO vs. DMF: DMSO has lower acute toxicity and broader biocompatibility; both are polar aprotic, but DMSO is typically the greener choice for biological stocks.
• Aqueous buffer with minimal DMSO vs. organic-rich media: Favor aqueous systems when solubility permits to lower VOC emissions and improve operator safety.

Tradeoffs: Some scaffolds require less-green co-solvents for adequate solubility. In such cases, minimize concentration, validate assay tolerance, and capture waste appropriately.

Pharmaceutical Uses

This catalog item is provided strictly for research use only. There are no item-specific pharmaceutical or excipient uses listed.

• Regulatory status: Not specified for any pharmacopeial monograph or GMP grade. Do not use for human or veterinary applications, diagnostics, or as an API/excipient.
• Typical research context (general): Compounds characterized as PTP1B/AKR1B1 inhibitors are commonly used as reference tools in discovery biology, target validation, and SAR studies. Any formulation-like activities are limited to preparing laboratory stock solutions (e.g., DMSO) for in vitro or exploratory in vivo research under appropriate approvals.
• Impurities and residual solvents: For any work approaching regulated environments, obtain full analytical characterization (identity, purity, residual solvents, elemental analysis) from the CoA and perform independent verification.

No clinical claims are made or implied for this product. For translational work, researchers must perform their own safety, PK, and toxicology assessments and secure appropriate regulatory clearances. This product is not intended for therapeutic, diagnostic, or household use.

Physical Properties

Only limited item-specific physical property data are available for this product.

Item-specific (specification-level):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.

Common physical behavior for small-molecule inhibitors (literature/general; not specific to this item):

• Many enzyme inhibitors are crystalline or amorphous solids at ambient conditions and are sparingly soluble in water but dissolve well in polar aprotic solvents such as DMSO and DMF. Stock solutions are typically prepared at 10–50 mM in anhydrous DMSO and diluted into assay buffers immediately prior to use.
• Typical pKa/logP: Dual-enzyme inhibitors often contain heteroaromatic rings and H-bond donors/acceptors; reported scaffolds for PTP1B or AKR1B1 inhibitors commonly have logP 1.5–4.5 and may include weakly basic heterocycles (pKa 1–6) or phenolic/acidic groups (pKa 6–10), which influence solubility and permeability. These are general ranges and are not specifications for this item.
• Melting point, boiling point, density, and refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Practical note: Because solubility and stability can vary widely by scaffold, verify solvent compatibility and solution stability (e.g., via HPLC/LC–MS) using the batch-specific CoA/SDS before long-term storage of stock solutions.

Quality and Grades

Item-specific quality grade and purity are not listed in the current catalog record.

Item-specific:

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

General guidance on grades for screening compounds (literature/practice; not item-specific):

• Common supply formats include screening grade (often ≥95% by HPLC), medchem grade (≥97–98% with tighter residue limits), and reference standard grade (tight ID and purity control with orthogonal methods, e.g., 1H/13C NMR, HRMS).
• Purity reporting: For small-molecule inhibitors, HPLC/UPLC purity (UV/ELSD), residual solvents, water content (Karl Fischer), and identity by MS/NMR are typical. Enantiopurity may be specified for chiral scaffolds.
• Stabilizers: Most solid inhibitors are shipped neat without stabilizers. If present (e.g., acid salts or antioxidants), these will be explicitly listed on the CoA; none are specified here.
• Documentation: Request the batch CoA for exact purity, analytical method conditions, and acceptance criteria. For regulated work or method development, also request analytical spectra (NMR, LC–MS chromatograms) to confirm lot-specific identity and impurity profile.

Practical recommendation: Prior to biological testing, verify identity/purity by LC–MS under your laboratory conditions, as detector wavelengths and gradients can influence reported purity values relative to the supplier’s method.

Reaction and Applications

This product is supplied as a research tool compound from a small-molecule library rather than as a synthetic reagent. Consequently, its primary applications are in biochemical and cellular assay contexts rather than in chemical transformations.

Item-specific applications (from catalog): Not specified. See below for general research uses aligned with the product name; confirm with CoA/Spec Sheet or primary literature before use.

General/literature applications for compounds labeled as PTP1B/AKR1B1 inhibitors (not item-specific):

• Biochemical enzyme assays: Evaluation of inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) and aldose reductase (AKR1B1) using purified enzymes and fluorogenic or colorimetric substrates. Determine IC50/Ki under defined buffer conditions; include counter-screens for off-target phosphatases/reductases.
• Target engagement: Cellular assays assessing modulation of tyrosine phosphorylation states (PTP1B pathway readouts) or polyol pathway flux (AKR1B1 activity) using appropriate biomarkers.
• Mechanistic profiling: Time-dependence, reversibility, and mode-of-inhibition studies (competitive, noncompetitive, mixed) with varying substrate/cofactor concentrations.
• Selectivity panels: Screening against related PTPs (e.g., TCPTP) and AKR isoforms to map selectivity. Incorporate redox and assay-interference controls (e.g., detergent, reducing agents) to minimize false positives.

Not typically used for: Named organic reactions or as a coupling partner. If synthetic manipulation is desired (e.g., SAR work), consult structural data from the CoA to plan derivatizations.

Reaction Conditions

Not typically applicable. This product is a finished small-molecule tool compound rather than a reagent intended for use in synthetic transformations, and no item-specific reaction conditions are provided.

If your use case involves biochemical or cellular assays (general guidance; not item-specific):

• Stock solutions: Commonly 10–50 mM in anhydrous DMSO. Filter-sterilize if necessary (0.22 µm PTFE). Confirm solubility and stability by LC–MS.
• Working concentrations: Enzyme assays often explore 0.1 nM–100 µM ranges depending on potency; maintain constant DMSO (≤0.1–0.5% v/v typical) across wells.
• Buffers: For PTP1B, near-neutral pH (e.g., HEPES 7.0–7.5) with modest ionic strength and a reducing agent (e.g., 1–3 mM DTT) is common. For AKR1B1, include NADPH and maintain low light exposure.
• Temperature: 20–37°C typical for enzyme assays; equilibrate plates to reduce edge effects.
• Controls: Include vehicle controls, positive reference inhibitors (validated for your assay), and counter-screens for assay interference.

For any synthetic transformations involving this scaffold (e.g., analog preparation), obtain structural data from the CoA and consult the literature for reaction-specific conditions tailored to the functional groups present.

Safety and Handling

Hazard information provided for this specific item is incomplete. Treat the compound as a laboratory research chemical with unknown toxicity and follow conservative safety practices.

Item-specific hazard fields:

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

General laboratory safety guidance (not item-specific; defer to SDS as authoritative):

• PPE: Wear lab coat, appropriate chemical-resistant gloves (e.g., nitrile), and splash goggles. Avoid skin contact and inhalation of dust or aerosols. Handle powders in a fume hood.
• Storage incompatibilities: Keep away from strong oxidizers, strong acids/bases, and sources of ignition. Segregate from food and incompatible reagents. Use amber containment if photolabile compounds are suspected.
• Hygienic measures: Wash hands thoroughly after handling; avoid ingestion and contact with eyes/skin. Do not pipette by mouth.
• First aid overview: If inhaled, move to fresh air; if on skin, wash with soap and water; if in eyes, rinse cautiously with water for several minutes; if swallowed, rinse mouth. Seek medical attention for any persistent symptoms. Provide SDS to caregivers.
• Special risks for small-molecule inhibitors: Some scaffolds may cause irritation or sensitization; some may be harmful if swallowed. Unknown chronic hazards warrant minimizing exposure.

Always consult the batch-specific SDS and follow institutional EHS policies for risk assessment, waste disposal, and spill response.

Solvent Selection

This compound is part of a small-molecule/compound library, where typical handling involves preparing concentrated stocks in polar aprotic solvents for biochemical or cell-based assays.

Item-specific solvent data: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance for small-molecule inhibitors (not item-specific):

• Primary stock solvent: DMSO is the standard choice due to broad solubilizing power and biological compatibility at ≤0.1–0.5% v/v in assays.
• Secondary solvents: DMF or ethanol can be used to co-solubilize challenging scaffolds; filter-sterilize and confirm assay tolerance. For hydrophobic compounds, co-solvents (PEG400, cyclodextrins) or small amounts of non-ionic surfactant (e.g., 0.01% Tween-20) are sometimes used in buffers.
• Aqueous buffers: Expect limited water solubility for many inhibitor scaffolds; dilute DMSO stocks into buffer immediately before use to minimize precipitation. Maintain consistent final DMSO across wells/conditions to avoid assay artifacts.
• pH effects: Ionizable groups strongly influence solubility; evaluate solubility across pH 5.5–8.0 if precipitation occurs.

Quick comparison (general):

• DMSO: highest solvency; low volatility; widely assay-compatible.
• DMF: strong solvent; greater toxicity; less preferred for live cells.
• Ethanol: volatile; limited solubility for very lipophilic scaffolds; often compatible up to ~0.1–1% v/v in some assays.

Tips:

• Warm and vortex/sonicate to fully dissolve solids; verify clarity after dilution to assay buffer. Use glass vials if solvent–plastic interactions are suspected.

Storage and Reconstitution

Item-specific storage and shipping:

• Storage conditions: Store at -20°C (per product data). Protect from moisture and light as a conservative practice for small-molecule inhibitors.
• Shipped in: Ice chest + ice pads.

Item-specific appearance and solvent recommendations: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for small-molecule research inhibitors (not item-specific):

• Solid material: Keep tightly capped in a desiccated environment (desiccant and inert headspace if available). Allow the container to warm to room temperature before opening to minimize condensation.
• Reconstitution: Prepare concentrated stocks in anhydrous DMSO (e.g., 10–50 mM). Mix thoroughly (vortex/sonicate) until fully dissolved. If particulate persists, warm gently and/or filter through a 0.22 µm PTFE syringe filter.
• Aliquoting: Dispense single-use aliquots into amber vials or 96-well plates, seal, and store at -20°C. Avoid repeated freeze–thaw cycles; consider -80°C for long-term storage if the scaffold is known to be labile.
• Stability checks: Periodically verify stock integrity by LC–MS or HPLC. Track cumulative time at room temperature and number of freeze–thaw events.
• Handling in assays: Dilute DMSO stocks into buffer/media immediately before use. Confirm absence of precipitation upon dilution; adjust solvent fraction or use co-solvents if necessary.

Research use only: Not for human or veterinary use.

Structure and Identity

Item-specific data available for structure are limited for this catalog entry. Provide details below as recorded or indicate where to find them.

• Product name: PTP1B/AKR1B1-IN-2 (research tool compound)
• SKU: P1438690
• CAS: P1438690 (catalog placeholder; not a standard CAS registry number)
• Molecular formula (item-specific): Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight (item-specific): 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.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.
• Category path: 全部 / 可售 / 小分子和化合物库

Structural description (general guidance):

• As designated by the name, this is a small-molecule research inhibitor intended for biochemical studies involving the enzymes protein tyrosine phosphatase 1B (PTP1B) and aldo-keto reductase family 1 member B1 (AKR1B1, aldose reductase). Actual scaffold, ring systems, heteroatoms, and stereochemistry are not provided in the item record and must be verified from the Certificate of Analysis or associated reference literature.

Important note: Do not rely on the product name alone to infer identity-critical parameters (exact structure, stereochemistry). Always consult the CoA/Spec Sheet for definitive identifiers before preparing stock solutions, reporting in publications, or building screening collections.

Synthetic Utility

This item is supplied as a bioactive small molecule intended for biochemical use rather than as a synthetic building block. Without a disclosed structure, specific functional-group reactivity or derivatization strategies cannot be provided.

Item-specific reactivity: Not specified for this item; refer to CoA/Spec Sheet for structural details if synthetic modification (e.g., preparing analogs for SAR) is desired.

General commentary (literature/practice; not item-specific):

• Common motifs in PTP1B and AKR1B1 inhibitor chemotypes include heteroaromatic cores, amide/urea linkages, sulfonamides, and privileged scaffolds that engage catalytic residues or cofactor pockets. Such motifs may offer handles for diversification (e.g., N-acylation/alkylation, Suzuki–Miyaura coupling on aryl halides, or amide coupling on carboxylates), but applicability depends on the actual structure.
• Protecting-group considerations: If phenols or anilines are present, temporary protection may be required during cross-coupling or N-acylation. Sensitive functionalities (e.g., nitriles, nitro, thioethers) may constrain reaction conditions.

Recommendation: Obtain the exact structure and analytical data from the CoA. For medchem derivatization, map hot spots with docking or crystallographic information (if available for the scaffold) and design synthetic routes that preserve key pharmacophores while enabling rapid analog generation.

Target Specificity

Item-specific target specificity data are not provided in the catalog entry.

• Declared targets in name: PTP1B and AKR1B1 are referenced by the product name; however, potency, selectivity, and mode of action for this specific item are not specified. Do not assume activity without verification.
• Required documentation: Refer to the CoA/Spec Sheet and any associated technical notes for measured potencies (e.g., IC50/Ki), assay conditions, and selectivity panels. If unavailable, perform independent profiling under your assay conditions and report the methods used.

Until item-specific data are reviewed, treat this compound as an uncharacterized research library member with intended application toward PTP1B/AKR1B1 biology but no guaranteed target engagement.

Domande frequenti

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is P1438690, the molecular formula is C23H23NO4S2, and the molecular weight is 441.56 g/mol.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.