(S)-NDT-19795 , CAS No.S1434905

CAS: S1434905 Cat. No.: S1434905 Formula: C₂₀H₂₁N₃O₄ Peso molecolare: 367.40

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

(S)-NDT-19795 is a potent NLRP3 inflammasome inhibitor. (S)-NDT-19795 blocks NLRP3 activation by inhibiting NLRP3 ATPase activity, thereby reducing the levels of pro-inflammatory cytokines IL-1β and IL-18. (S)-NDT-19795 can be used in the study of neurodegenerative diseases, cardiovascular diseases, metabolic diseases, and autoimmune diseases.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Tipo di azione

INHIBITOR

Nomi e identificatori

Peso molecolare

367.40

Application Protocols

Item-specific tested applications and conditions: Not provided in the Product Data.

General protocol framework for small-molecule screening:

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex/sonicate as needed. Record exact concentration by weight or quantitative NMR if precision is required. Aliquot to avoid freeze–thaw cycles.
• Assay dilution: Deliver compound to assay plates to achieve final DMSO ≤0.5–1%. Prepare serial dilutions (e.g., 10-point half-log) for EC50/IC50 determination. Include vehicle controls and positive/negative assay controls.
• Counterscreens: Run orthogonal assays and interference panels (detergent, redox, fluorescence) to triage false positives.
• Stability checks: Assess compound integrity in assay matrix over the assay duration (LC–MS at T0/Tend). Track precipitation or adsorption.
• Data QC: Apply rigorous plate QC (Z’ factor, control CVs), and confirm hits via independent replicate runs and fresh stock solutions.

Note: For any specialized application (e.g., biophysical binding, imaging), tailor solvent, concentration, and detection settings to the modality and confirm compatibility before large-scale testing.

Biological Roles

Item-specific biological function/target: Not specified for this item; refer to CoA/Spec Sheet or screening dossier.

General considerations for small-molecule library members:

• Unknown MoA: Without a defined structure and annotation, treat the compound as an uncharacterized chemical entity. Do not infer pathway or target associations without orthogonal evidence.
• De-risking assays: Screen for frequent hitters and assay interferents (PAINS, covalent electrophiles, metal chelators, redox cyclers, aggregators) using computational filters and empirical counterscreens (detergent, redox, fluorescence interference, ALDH/thiol reactivity tests as appropriate).
• ADME-relevant properties: If structure becomes available, calculate cLogP, TPSA, HBD/HBA, pKa to anticipate permeability, solubility, and nonspecific binding in biochemical vs cellular contexts.
• Stability in biological media: Evaluate chemical stability in DMSO, PBS, assay buffers, and cell culture media at working concentrations and timeframes; monitor by LC–MS to detect degradation or adduct formation (e.g., with cysteine, glutathione).
• Off-target liabilities: In cell assays, include cytotoxicity counterscreens (ATP content, resazurin) at/above active concentrations to distinguish on-target effects from general toxicity.

Research use only: This product is provided strictly for laboratory research. No medical, diagnostic, or therapeutic use is indicated or supported.

Buffer Applications

Not typically applicable. (S)-NDT-19795 is a small-molecule library compound, not a buffering reagent.

Practical notes for assay preparation (general guidance):

• Vehicle effects: When delivering from DMSO stocks into aqueous buffers (e.g., PBS, HEPES, Tris), keep final DMSO ≤0.5–1% to minimize enzyme or cell perturbation. Verify tolerance for each assay system.
• Precipitation control: Add compound last to well-mixed buffer and vortex/sonicate gently. If clouding persists, consider co-solvent adjustments (e.g., 5–20% ACN or DMSO in biochemical assays where acceptable) or pH tuning if the compound is ionizable.
• Adsorption mitigation: For hydrophobic compounds at low nM–µM levels, use low-binding plastics or include modest surfactant (e.g., 0.01–0.05% Tween-20) if compatible, to reduce nonspecific losses.
• Filtration: If particulate is observed after dilution, 0.2 µm PTFE filtration can clarify solutions; confirm no analyte loss by LC–UV/MS.

Buffer recipes: Not applicable to this item; use standard buffer formulations suitable for your assay platform.

Green Alternatives

Because the structure and process context of (S)-NDT-19795 are not specified, solvent and process choices should follow a green-chemistry hierarchy while maintaining data quality.

Greener solvent considerations (general):

• Replace DMF/NMP with safer dipolar aprotics when feasible: DMSO, propylene carbonate, Cyrene, or dimethyl isosorbide—subject to solubility and assay compatibility.
• Swap chlorinated solvents (DCM, chloroform) with ethyl acetate, 2-MeTHF, or CPME for extractions and workups when performance is equivalent.
• Use alcohols (EtOH, i-PrOH) or ACN over MeOH where toxicity or assay interference is a concern, balancing volatility and chromatographic needs.

Illustrative comparison (general/literature):

• 2-MeTHF vs THF: 2-MeTHF offers higher biomass content, lower peroxide tendency, and broader biphasic separations but has odor and slightly higher cost.
• CPME vs Et2O/DCM: CPME provides wider liquid range, low peroxide formation, and reduced emissions but can retain water; dry as needed.

Operational tips:

• Minimize DMSO carryover into assays by preparing higher-concentration stocks and microvoluming to achieve ≤0.5–1% final DMSO.
• Employ microscale reactions and HTE to reduce solvent usage during optimization.
• Plan solvent recovery (rotary evaporation with cold traps) and segregate waste streams to facilitate recycling and compliant disposal.

Note: Confirm compound stability in any alternative solvent prior to adoption.

Pharmaceutical Uses

Not applicable to this item. No pharmacopeial status, excipient function, or formulation role is provided in the Product Data.

General context (for research compounds only):

• Research-only designation: This compound is supplied strictly for laboratory research use. It is not intended for human or veterinary administration, clinical diagnostics, or as an API/excipient in commercial products.
• Pre-formulation screening (if needed for in vitro studies): Establish solubility in biocompatible vehicles (e.g., DMSO, PEG400, aqueous buffers with limited co-solvent), chemical stability (pH, oxidative, photolytic), and adsorption to containers.
• Regulatory note: Without monographs or GMP documentation, materials like this are unsuitable for any regulated pharmaceutical application.

For any translational research requiring enhanced documentation (impurity profiling, residual solvent control, elemental impurities), contact us regarding available analytical packages or custom sourcing under appropriate quality systems.

Physical Properties

Item-specific specifications (from Product Data):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

Notes and best practices (general/literature guidance):

• Small-molecule screening compounds are commonly supplied as off-white to yellow solids or, less often, as oils. Confirm visually and document lot-specific appearance.
• If solubility is unknown, perform a tiered solvent screen (e.g., DMSO, DMF, MeOH, EtOH, ACN, 1:1 DMSO:water) at 10–50 mM to establish a practical stock solution medium for assays.
• For hygroscopic or deliquescent materials, handle quickly in dry air or a desiccator; weigh by difference if static or electrostatic behavior is observed.
• If chiral, optical rotation [α]D and chiral HPLC retention can be useful practical identifiers; request these if enantiopurity is critical.
• Record stability in common vehicles (DMSO, PBS) by LC–MS over time at ambient and refrigerated conditions to build an internal stability profile for your use case.

Quality and Grades

Item-specific grade/purity (from Product Data):

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

How to interpret quality for small-molecule library items (general guidance):

• Purity metrics: For screening compounds, LC–UV purity ≥95% (area) is typical; orthogonal LC–MS and, when available, 1H NMR confirm identity. When chirality matters, enantiomeric excess should be reported (e.g., chiral HPLC ee%). Request these on the CoA.
• Residual solvents/inorganics: CoA may include residual solvent profiles (GC) and inorganic residue (sulfated ash). These are not specified here; verify if sensitive applications (e.g., biophysical assays) require tighter limits.
• Water/peroxide/metal specifications: Not specified for this item; refer to CoA/Spec Sheet. Do not assume values.
• Stabilizers/additives: Not specified. If included, stabilizers will be listed on the CoA; be aware they may impact certain assays (e.g., antioxidants in redox assays).
• Batch traceability: Document lot number, analytical chromatograms, and spectral data for your QA/QC records.
• Suitability for use: For HTS/fragment/SAR campaigns, align internal acceptance criteria (e.g., identity by HRMS ±5 ppm; purity threshold) with your organization’s screening standards.

Recommendation: Request the current CoA/SDS prior to first use and verify purity/identity upon receipt, especially if compound is to be used as a reference or control.

Reaction and Applications

Manufacturer applications (from Product Data):

• Not specified.

Contextual use (general guidance for small-molecule library members):

• Screening and discovery: Typical roles include tool compound evaluation, hit validation, and SAR development in biochemical or cell-based assays. Define assay acceptance criteria for solubility, stability, and nonspecific interference (e.g., PAINS/REOS filters, redox cycling, fluorescence overlap).
• Biophysical methods: Assess binding via DSF, ITC, SPR, MST, or NMR (ligand-observed). Confirm aggregation risk using detergent controls and dynamic light scattering at active concentrations.
• Analytical characterization: Verify identity and purity upon receipt by LC–MS and 1H NMR. For chiral items suggested by the “(S)-” notation, include chiral HPLC/GC or polarimetry.
• Formulation for assays: Prepare concentrated DMSO stocks (10–50 mM). Filter if needed. Limit final DMSO to ≤1% in biochemical assays and ≤0.2–0.5% in sensitive cell systems unless tolerance is established.
• Photostability/oxidation: Unknown. Minimize light/air exposure during handling; consider amber vials, inert atmosphere purging for sensitive chemotypes (e.g., anilines, thiols, aldehydes), and inclusion of internal stability controls.

Note: No synthetic transformation guidance can be provided without structural information. If synthetic derivatization or scale-up is intended, request the full structural dossier before planning reactions.

Reaction Conditions

Item-specific reaction conditions are not applicable because no structure or reactive functional groups are provided in the Product Data.

General guidance if transformations are undertaken after structure disclosure:

• Solvent selection: Choose based on solubility and functional groups (DMSO/DMF/ACN for polar reactions; toluene/EtOAc/2-MeTHF for less polar chemistry). Validate stability in chosen solvent.
• Temperature/time: Begin with conservative conditions (0–25°C) and escalate as needed. Track conversion by LC–MS/UPLC.
• Catalysts/bases: Select catalysts and bases commensurate with functional group tolerance; avoid strong bases/oxidants until stability is established, especially for chiral centers adjacent to carbonyls.
• Atmosphere: Use inert gas (N2/Ar) for air- or moisture-sensitive scaffolds. Dry solvents and glassware to prevent side reactions.
• Workup/purification: Favor greener extractions and normal-phase/ reversed-phase chromatography as needed. Confirm stereochemical integrity if relevant.

Because this item is sold as a research compound rather than a reagent, no expected yields or named-reaction parameters can be responsibly provided without the structural dossier.

Safety and Handling

GHS/SDS information (from Product Data):

• Signal word: Not specified for this item; refer to SDS.
• Hazard statements (H-codes): Not specified for this item; refer to SDS.
• GHS classification and pictograms: Not specified for this item; refer to SDS.

General laboratory safety (advisory; defer to SDS for authoritative guidance):

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses or goggles, and suitable chemical-resistant gloves (e.g., nitrile). Avoid inhalation of dusts/aerosols and skin contact.
• Unknown hazard profile: Treat as potentially harmful. Prevent release to environment. Avoid contact with oxidizers, strong acids/bases, and reducing agents until compatibility is known.
• First aid (general): If inhaled, move to fresh air; if on skin, wash with soap/water; if in eyes, rinse with water for several minutes; if ingested, seek medical attention. Provide the SDS to medical personnel.
• Spill response: Contain with inert absorbent, collect in appropriate waste container. Decontaminate area and ventilate.
• Fire safety: Use CO2, dry chemical, or foam as appropriate for surrounding materials. Combustion may form toxic fumes; firefighters should wear self-contained breathing apparatus.
• Waste: Dispose of according to local regulations for organic chemical waste. Segregate halogenated vs non-halogenated solvents if used during cleanup.
• Transport/storage: Shipments are provided cold; store frozen per Product Data to minimize degradation.

Always consult the product-specific SDS for definitive hazard and handling instructions.

Solvent Selection

Item-specific solubility and solvent preferences are not specified for this item; refer to CoA/Spec Sheet.

General strategy for small-molecule library compounds:

• Primary stock solvent: DMSO is the default for discovery screening due to broad solvency and biological compatibility at low final percentages. Typical stock: 10–50 mM, filtered (0.2 µm) if particulate forms.
• Secondary options: DMF, methanol, ethanol, acetonitrile. For water-enhanced solubility, consider co-solvent systems (e.g., 20–50% DMSO in buffer) or pH adjustment if ionizable groups are known.
• Aqueous work: If the compound is ionizable, solubility can be tuned by pH. Without pKa data, perform a pH/solvent solubility screen (pH 3, 7.4, 9) using small quantities.
• Nonpolar choices: If strongly lipophilic, try EtOAc, MTBE, toluene, or isopropanol for processing steps. For crystallization, explore anti-solvent addition (e.g., water into ACN/MeOH).
• Dielectric and miscibility (general/literature): DMSO (ε ~47), ACN (ε ~37), MeOH (ε ~33), EtOH (ε ~25), EtOAc (ε ~6). Select based on expected polarity and hydrogen-bonding profile.
• Analytical compatibility: Choose HPLC-grade solvents for analytical work. For LC–MS, use LC–MS-grade water/ACN/MeOH with 0.1% formic acid or ammonium buffers as needed.

Tip: Establish a solvent compatibility sheet for your lot, noting maximum soluble concentration, precipitation behavior on dilution, and stability over time.

Storage and Reconstitution

Item-specific conditions (from Product Data):

• Storage: Store at -20°C
• Shipped in: Ice chest + Ice pads

Additional item-specific details (appearance, stabilizers, solution stability): Not specified for this item; refer to CoA/Spec Sheet.

General best practices for small-molecule library compounds:

• Storage: Keep in tightly sealed containers under dry, inert atmosphere if feasible. Use desiccant and protect from light until stability is known. Avoid frost-free freezers that cycle temperatures.
• Aliquoting: Upon first opening, subdivide into single-use aliquots to minimize freeze–thaw and headspace moisture ingress. Record opening dates.
• Reconstitution: For initial handling, prepare a DMSO stock (e.g., 10–50 mM). Warm to room temperature before opening to prevent condensation. If insoluble, trial DMF, MeOH, or ACN. Filter (0.2 µm PTFE) if particulate persists.
• Short-term handling: Keep thawed aliquots at 2–8°C during the workday; return promptly to -20°C after use. Avoid repeated temperature cycling.
• Stability monitoring: Periodically confirm purity by LC–MS/UPLC after storage. Watch for discoloration or precipitation as indicators of degradation.
• Documentation: Retain CoA, SDS, and any analytical data with lot/aliquot tracking for reproducibility.

Research Use Note: For research use only.

Structure and Identity

Brief overview: (S)-NDT-19795 is listed in our small-molecule/compound library category. However, key structure identifiers are not provided in the Product Data.

Item-specific facts (from Product Data):

• SKU: S1434905
• Product name: (S)-NDT-19795
• CAS: S1434905 (catalog reference; not a standard CAS format)
• 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:

• 2D/3D description: Not available. No ring systems, functional groups, or stereocenters can be described without structure data.
• Stereochemistry: The name includes “(S)-”, suggesting a single-enantiomer form, but the absolute configuration is unassignable absent a structure. Confirm via CoA or vendor spectral package.

Practical guidance:

• If structure is required, request the CoA, Spec Sheet, and any available SDF/MOL files. Verify identity via HRMS, 1H/13C NMR, and, if chiral, chiral HPLC/GC or optical rotation.
• For cheminformatics or registration, obtain a definitive SMILES and InChIKey to avoid ambiguity across LIMS/ELN systems.

Synthetic Utility

Synthetic transformations or building-block roles cannot be assigned without structural information.

General considerations if derivatization is contemplated after structure disclosure:

• Functional group mapping: Identify handles amenable to diversification (e.g., halides for cross-coupling, amines/acids for amide couplings, alcohols for ether/ester formation). Establish chemoselectivity through small-scale test reactions.
• Chiral integrity: If the “(S)-” center is proximal to reactive sites, evaluate racemization risk under basic or high-temperature conditions and consider mild coupling protocols (e.g., uronium reagents at low temperature, Pfp esters).
• Protecting-group strategy: If polyfunctional, deploy orthogonal protections to enable sequential modifications; select deprotection conditions compatible with the scaffold.
• Analytical control: Use chiral HPLC and 2D NMR to confirm configuration/structure throughout synthetic campaigns. Monitor impurity growth, especially from over-acylation/alkylation.
• Late-stage diversification: For SAR libraries, consider C–H functionalization, photoredox Minisci-type alkylations, or SuFEx if the scaffold permits.

Until a definitive structure is provided, treat the compound as a final tool material rather than a synthetic intermediate.

Target Specificity

Item-specific target information: Not specified for this item; no target, pathway, or binding data provided in the Product Data.

Guidance for establishing target specificity (general):

• In vitro profiling: Combine primary activity assays with orthogonal biophysical readouts (SPR/ITC/NMR/MST) to confirm direct binding.
• Cellular confirmation: Use genetic controls (knockdown/knockout/overexpression) and chemical genetics (inactive analogs) to validate on-target effects.
• Counterscreens: Include selectivity panels (e.g., kinases, GPCRs, proteases) as relevant to the hypothesized class once structure/chemotype is known.
• Artifacts: Control for fluorescence, redox activity, metal chelation, and colloidal aggregation that can mimic target engagement.

Please consult or generate a target annotation dossier if this compound is to be used as a tool in mechanism studies.

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 S1434905, the molecular formula is C20H21N3O4, and the molecular weight is 367.40 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.