A1AT modulator 2 - Moligand™, 10 mM in DMSO , CAS No.2555004-05-0

CAS: 2555004-05-0 Cat. No.: A1496347 Fórmula: C₂₇H₂₂FN₃O₃ Peso molecular: 455.48

CALIDAD & PUREZA Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

A1AT modulator 2 (compound 33) is a modulator of A1AT (α-1 antitrypsin) with an IC 50 value of ＞1.0 μM and an EC 50 value of ＜0.4 μM. A1AT modulator 2 can be used for the research of infection and inflammation.

Especificaciones

Especificaciones y pureza

Moligand™, 10 mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

MODULATOR

Nombres e identificadores

Peso molecular

455.48

Application Protocols

Item-specific, validated applications

• Not specified for this item; refer to CoA/Spec Sheet or product page.

Example workflows for small-molecule modulators (general guidance; not validated for this item)

• DMSO stock preparation: Dissolve compound to 10 mM in anhydrous DMSO. Vortex, briefly sonicate if needed. Centrifuge to remove particulates. Aliquot to avoid freeze–thaw.
• Thermal shift (DSF): Mix protein (e.g., A1AT) with SYPRO dye in assay buffer; add compound at multiple concentrations maintaining constant DMSO. Record melt curves; analyze ΔTm.
• SPR binding: Immobilize A1AT on CM5 via amine coupling; inject compound in running buffer with matched DMSO. Use solvent correction and reference subtraction. Report steady-state KD or kinetic constants if observable.
• Protease functional assay: Pre-incubate A1AT with compound; initiate with target protease and fluorogenic substrate. Monitor rate changes vs vehicle and known controls. Include counterscreens for direct protease inhibition.

Always optimize concentrations, buffer components, and readouts for your specific system and verify absence of compound interference.

Biological Roles

Context on A1AT (alpha-1 antitrypsin) — general biology (not item-specific claims)

• A1AT is a serine protease inhibitor (serpin) primarily inhibiting neutrophil elastase and other proteases in the lung and plasma. It is an acute-phase glycoprotein produced mainly by hepatocytes.
• Pathobiology of misfolding: Certain variants (e.g., Z-A1AT) misfold and polymerize, leading to hepatic accumulation and reduced circulating levels; modulation of folding/polymerization is an active research area.
• Research hypotheses for modulators include stabilization of the native inhibitory conformation, prevention of polymer formation, or alteration of protease interaction dynamics.

How small molecules are used in A1AT studies (general)

• To probe conformational landscapes (native, latent, polymeric) using biophysical methods.
• As chemical tools to dissect serpin-protease kinetics and to explore proteostasis pathways in cell models.

No biological properties are specified for this item; refer to CoA/Spec Sheet for any experimental annotations.

Buffer Applications

This product is a small-molecule ligand, not a buffering reagent. Therefore, specific buffer systems are not inherently applicable.

General guidance for assays involving small-molecule modulators (not item-specific):

• For biochemical assays with A1AT/proteases, common buffers include HEPES or Tris (pH 7.4–8.0) with 100–150 mM NaCl and 0.005–0.05% nonionic surfactant to limit aggregation.
• Include divalent cations or reducing agents only if required by the protein system; verify compound stability with such additives.
• Maintain consistent DMSO content across wells/conditions to avoid solvent-dependent artifacts.

Green Alternatives

This product is a discrete small-molecule research ligand rather than a solvent or bulk reagent; "green alternatives" typically concern solvent/reagent selection rather than the compound itself.

General greener-practice suggestions (not item-specific):

• Prefer aqueous assay buffers with minimal DMSO (≤1% v/v) while maintaining solubility and activity.
• If feasible, replace DMF with ethanol or isopropanol for initial dissolution of moderately soluble compounds.
• Minimize single-use plastics via plate reuse policies where validated, and scale assays to microliter volumes to reduce chemical waste.
• Consolidate shipments and maintain accurate inventory to reduce cold-chain transport frequency.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item. This product is supplied strictly for research use only.

General discovery-context notes (not item-specific, no therapeutic claims):

• Compounds termed “modulators” are commonly used as tool molecules or starting points in hit-to-lead campaigns to explore structure–activity relationships.
• Prior to any process development considerations, comprehensive ADME, off-target, and safety profiling would be required; such data are not provided here.

Physical Properties

Item-specific facts (from Product Data)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point, density, refractive index, logP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance for small-molecule screening compounds (not item-specific)

• Many discovery ligands are supplied as solids or DMSO solutions. When solid, initial dissolution is commonly attempted in anhydrous DMSO to 10–50 mM, followed by dilution into assay buffer.
• Aqueous solubility depends strongly on ionizable groups; buffering near one pKa unit from the compound’s pKa can improve solubility of weak acids/bases.
• For UV-based readouts, check the compound’s UV/vis profile (if available) to avoid interference with detection wavelengths.

Practical tips

• If solubility is uncertain, perform a small-scale solubility check across DMSO, DMF, ethanol, and buffer with surfactant (e.g., 0.01–0.05% Tween-20) and assess clarity/turbidity.
• Pre-warm difficult samples to room temperature and vortex/sonicate briefly; avoid prolonged heating that may induce degradation.

Quality and Grades

Item-specific facts (from Product Data)

• Grade: Moligand™
• Purity, stabilizers, residual solvent/water/metal specifications: Not specified for this item; refer to CoA/Spec Sheet.

What Moligand™ typically signifies (general description, not item-specific specs)

• Moligand™ denotes a research-use small-molecule ligand suitable for screening, hit validation, and mechanism-of-action studies. Such materials are commonly provided with analytical characterization (e.g., LC/MS, HPLC purity) and are intended for biochemical, biophysical, and cell-based assays.
• Benefits often include traceable lot numbers, compatibility with common screening solvents (e.g., DMSO), and packaging that supports long-term low-temperature storage.

Practical implications

• For screening consistency, source and lot continuity are important; retain CoA for reference.
• If using for quantitative studies (e.g., KD or IC50 determination), verify purity and identity for the specific lot and assess counter-assay interferences (fluorescence, absorbance, redox activity) before high-throughput use.

Reaction and Applications

Item-specific application note

• Manufacturer applications: Not provided for this item; see catalog page or CoA for any screening notes.

General research applications for modulators of A1AT (context; not a claim for this specific item)

• Biochemical activity assays: Evaluate effects on A1AT inhibitory function toward target proteases (e.g., elastase surrogate substrates) using fluorogenic/Chromogenic readouts.
• Polymerization/thermal stability assays: Differential scanning fluorimetry (DSF), thermal shift assays, or aggregation assays to assess effects on A1AT stability.
• Biophysical binding: Surface plasmon resonance (SPR), biolayer interferometry (BLI), microscale thermophoresis (MST), or ITC for affinity and thermodynamics.
• Cell-based models: Reporter or protease activity assays in relevant cell lines to observe functional modulation; include cytotoxicity controls.

Assay design considerations

• Control for compound aggregation (detergent controls, DLS), redox cycling, and intrinsic fluorescence/absorbance interference.
• Validate hits with orthogonal assays and counterscreens against unrelated proteases/serpins to evaluate selectivity.

Reaction Conditions

No chemical reaction conditions are applicable to this product in its intended use as a research ligand.

General assay-condition guidance for small-molecule modulators (not item-specific):

• Temperature: Conduct biochemical assays at 20–25°C or 37°C as appropriate for the target protein’s stability.
• Time: Allow sufficient pre-incubation (e.g., 10–30 min) of compound with protein before initiating reactions with substrate.
• Solvent: Keep DMSO constant across conditions, typically ≤1% v/v in final assay.
• Controls: Include vehicle controls, known positive/negative controls (if available), and orthogonal readouts to identify assay interference.

Safety and Handling

Item-specific hazard information

• GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to the product SDS.

Storage and shipping (from Product Data)

• Storage: Store at -80°C.
• Shipped: On dry ice packs + cold packs to maintain low temperature.

General laboratory precautions (not item-specific)

• Handle unknown small molecules with caution: wear appropriate PPE (lab coat, safety glasses, and nitrile gloves). Work in a chemical fume hood to avoid inhalation and minimize exposure.
• Avoid skin/eye contact and ingestion. Prevent aerosol generation when weighing powders or aliquoting.
• Chemical incompatibilities are structure-dependent; in the absence of structure, keep away from strong oxidizers/reducers and acids/bases until compatibility is known.

First-aid overview (consult SDS for authoritative guidance)

• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel.

Waste disposal

• Collect solutions and contaminated disposables as organic chemical waste per institutional and local regulations.

Solvent Selection

Item-specific facts (from Product Data)

• No item-specific solubility data provided. Refer to CoA/Spec Sheet.

General guidance for small-molecule research ligands (not item-specific)

• Primary stock solvent: DMSO is the default due to broad solubilizing capacity and assay compatibility at ≤1–2% v/v final concentration.
• Secondary options: DMF or ethanol for initial dissolution; then dilute into aqueous buffer containing 0.01–0.1% nonionic surfactant if needed to maintain clarity.
• Buffer selection: Match buffer pH to anticipated ionization (if known). For unknowns, start with pH 7.4 (HEPES or PBS) and evaluate precipitation on dilution from DMSO.

Comparison (general, non-item-specific)

• DMSO: Highest solvency, can affect some enzymes/cells at >1–2%.
• Ethanol: Volatile; lower solvency vs DMSO but often well-tolerated up to ~0.5% in biochemical assays.
• Aqueous media: Required for biological assays; consider co-solvent and surfactant to avoid aggregation.

Practical tips

• Prepare concentrated DMSO stocks (e.g., 10 mM), then perform serial dilutions to minimize precipitation.
• Filter or centrifuge stock solutions to remove particulates prior to sensitive biophysical measurements (SPR, MST, DSF).

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at -80°C.
• Shipping: Dry ice packs + Cold packs.
• Appearance and supplied form: Not specified for this item; refer to CoA/Spec Sheet.

General handling and reconstitution guidance (not item-specific)

• Upon receipt: Keep frozen. Allow containers to equilibrate to room temperature in a desiccator before opening to prevent condensation.
• Reconstitution: If supplied as a solid, dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If supplied as a DMSO solution, confirm concentration and aliquot immediately.
• Aliquoting: Prepare single-use aliquots to avoid repeated freeze–thaw cycles that may cause degradation or precipitation.
• Short-term storage: Working stocks can be kept at -20°C for days to weeks, protected from light and moisture; confirm stability empirically.
• Long-term storage: Maintain master stock at -80°C. Record lot, concentration, and preparation date on each aliquot.

For definitive stability, solubility, and compatibility information, consult the CoA/Spec Sheet and SDS for this specific lot.

Structure and Identity

Item-specific facts (from Product Data)

• Product name: A1AT modulator 2 (SKU: A1496347)
• CAS: 2555004-05-0
• Grade: Moligand™
• 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.

General notes (context, not item-specific specifications)

• The naming suggests a small-molecule research ligand intended for studies involving alpha-1 antitrypsin (A1AT; serpin A1). However, no structural identifiers are provided here.
• Without a structure, specific functional groups, ring systems, or stereochemical descriptors cannot be detailed for this item. Obtain the structure from the Certificate of Analysis (CoA) or request the structure file (SDF/SMILES) for cheminformatics use.
• Typical deliverables for library compounds include a structure file, purity data, and a reference lot number to ensure traceability across screening campaigns.

Synthetic Utility

This listing is for a finished small-molecule research ligand rather than a synthetic building block or reagent.

General considerations (not item-specific):

• Library ligands can serve as analytical reference standards (LC/MS retention, fragmentation patterns) once structural data are available.
• If derivatization is desired for probe development (e.g., biotinylation, photoaffinity tags), obtain the full structure to identify vectors for modification and maintain activity.
• For SAR campaigns, secure related analogs with defined substitution patterns; ensure consistent stereochemistry if the active chemotype is chiral.

Target Specificity

No target specificity data are provided for this item.

Notes:

• The product name suggests relevance to A1AT-related research; however, binding targets, selectivity profiles, and potency values are not specified. Refer to the CoA/Spec Sheet or screening data, if available, for any validated target annotations.

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 2555004-05-0, the molecular formula is C27H22FN3O3, and the molecular weight is 455.48 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.