ABR-238901 - ≥99% , CAS No.1638200-22-2

CAS: 1638200-22-2 Cat. No.: A646153 分子式: C₁₁H₉BrClN₃O₄S 分子量: 394.63

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

ABR-238901 is an orally active and potent S100A8/A9 blocker and inhibits S100A8/A9 interaction with its receptors RAGE (receptor for advanced glycation endproducts) and TLR4 (toll-like receptor 4). ABR-238901 has the potential for myocardial infarction (MI) research .

In Vivo

ABR-238901 (30 mg/kg/day; gavage; for 3 weeks) causes less angiogenesis and less IL6 and IL10 in MDSCs . ABR-238901 (30 mg/kg/day; gavage) in combination with Bortezomib (0.6 mg/kg; sc; 2 times/week) reduces tumor load compared with treatments of either agent alone . ABR-238901 (30 mg/kg; IP for the first 3 d and thereafter continuously p.o.; daily; for 21 days) leads to gradual deterioration of cardiac function and accelerated left ventricular remodeling in C57BL/6NRJ mice with myocardial ischemia induced by permanent coronary artery ligation. Treatment with ABR-238901 during the first 3 days post-myocardial infarction (MI) restricts the inflammatory damage and promotes a reparatory environment. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: C57BL/KaLwRij mice with 5T33MMvv cells Dosage: 30 mg/kg Administration: Gavage; daily; for 3 weeks Result: Caused less angiogenesis.\nCaused less IL6 and IL10 in myeloid-derived suppressor cells (MDSCs).

Form:Solid

Specifications

仕様と純度

≥99%

生化学的・生理学的メカニズム

ABR-238901 is an orally active and potent S100A8/A9 blocker and inhibits S100A8/A9 interaction with its receptors RAGE (receptor for advanced glycation endproducts) and TLR4 (toll-like receptor 4). ABR-238901 has the potential for myocardial infarction (M

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

• 分子量: 394.63

化学的性質と物理的性質

• 溶解度: DMSO : 33.33 mg/mL (84.46 mM; ultrasonic and warming and heat to 60°C) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)

Application Protocols

No vendor-validated protocols or tested applications are listed for this SKU.

Item-specific application data:

• Tested applications, recommended concentrations/dilutions, and positive controls: Not specified for this item; refer to CoA/Spec Sheet.

General protocol framework for small-molecule probes (guidance only):

• Stock: Prepare 10–50 mM in anhydrous DMSO. Aliquot into low-adsorption tubes. Store at −20°C.
• Working solutions: Dilute into assay buffer or media to the desired final concentration, maintaining DMSO ≤0.1–0.5% v/v or per assay tolerance. Mix thoroughly.
• Dose–response: Establish an initial 10-point half-log dilution series spanning at least three orders of magnitude around the expected potency window. Include vehicle and, if available, reference control.
• Controls: Incorporate orthogonal readouts (e.g., thermal shift, binding by SPR/MST, or reporter assays) to confirm target engagement where applicable.
• Data quality: Monitor Z′-factor, signal window, and potential compound interference (auto-fluorescence, quenching, aggregation) using counter-screens.

Users should adapt these general steps to their specific assay format and obtain internal validation data.

Biological Roles

This section provides general, literature-based context. It does not constitute specifications for this item and should not be interpreted as medical or therapeutic guidance.

• ABR‑238901 is described in the research literature as a small-molecule chemical probe used to interrogate pathways associated with damage-associated molecular patterns (DAMPs), notably involving S100 family proteins in innate immune signaling (literature). Investigators have applied such probes to study protein–protein interactions and downstream signaling via pattern-recognition receptors in in vitro systems (literature).
• Small-molecule probes of DAMP signaling are commonly used to explore roles in cytokine induction, leukocyte recruitment, and barrier function at the cellular level, typically leveraging biochemical assays (e.g., binding/competition, thermal shift) and cell-based readouts (e.g., reporter assays) (literature).
• In chemical biology practice, these probes are often paired with genetic perturbation (siRNA/CRISPR) for orthogonal validation, enabling assignment of observed phenotypes to target engagement (literature best practice).
• Off-target assessment in panels (kinome, GPCRs, ion channels, or custom receptor families) is a common step to contextualize selectivity and understand polypharmacology (literature).

Important notes for use:

• Potency, selectivity, and phenotypes can be assay- and context-dependent. Establish internal reference data for your specific system/line.
• Always verify identity/purity of the supplied lot and confirm stock concentration by quantitative methods (e.g., qNMR or UV with known ε) before dose–response studies.

Buffer Applications

This product is a research small molecule rather than a buffering agent. Therefore, classical buffer-system guidance (pKa, capacity ranges, buffer recipes) is not directly applicable.

Practical notes for assay buffers (general guidance):

• Delivery solvent: Pre-dissolve in DMSO to make a concentrated stock, then dilute into the assay buffer with rapid mixing to reach the desired final concentration while keeping DMSO ≤0.1–0.5% v/v, as permitted by the assay.
• Common buffers: HEPES, Tris, or PBS are frequently used for biochemical/cell-based assays; maintain physiological ionic strength and pH suitable for the target system.
• Additives: Low levels of non-ionic surfactant (e.g., 0.01–0.05% Tween-20 or Pluronic F-127) can help mitigate aggregation or surface adsorption without significantly affecting many assays.
• Filtration: If sterile conditions are required, sterile-filter the buffer before adding the compound stock. Avoid filtering the compound solution through cellulose esters that may adsorb hydrophobic molecules.

For compound-specific buffer compatibility and stability, consult the CoA/Spec Sheet and perform a small-scale compatibility screen across relevant pH and salt conditions.

Green Alternatives

Green chemistry considerations usually relate to solvent selection, energy input, and waste minimization rather than the probe itself, since this product is used as a research tool compound rather than as a bulk solvent or reagent.

Guidance for greener practice (general):

• Solvent choices: Favor water and biocompatible buffers for assay dilutions whenever possible. Keep DMSO at the lowest feasible final percentage (commonly ≤0.1–0.5% v/v) to reduce solvent burden.
• Minimizing waste: Prepare small-volume, high-concentration DMSO stocks to reduce the number of freeze–thaw cycles and disposals. Use 96/384-well miniaturization to lower compound consumption and solvent waste.
• Energy: Store at −20°C as required, but avoid unnecessary ultra-cold storage if not specified. Thaw only the amount needed.
• Materials: Use low-adsorption plastics to reduce the need for re-dosing due to compound loss.

Comparison of common stock solvents (general, non-specification):

• DMSO: High solvency and assay compatibility; not particularly “green,” but required in trace amounts; miscible with water.
• Ethanol: More benign profile; limited solvency for many aromatic/heteroaromatic probes.
• PEG-400/glycerol blends: Useful co-solvents for difficult solubilization; higher viscosity and potential assay interference at elevated percentages.

Whenever feasible, consolidate screening campaigns and share plates to maximize use of each stock preparation and minimize chemical footprint.

Pharmaceutical Uses

This product is supplied strictly for research use only and is not intended for human or veterinary use, diagnostic procedures, or as an active pharmaceutical ingredient.

Context for formulation scientists (general, non-therapeutic):

• Probe compounds like this are sometimes evaluated in preclinical research formats (e.g., in vitro ADME or formulation screening) to understand solubility, stability, and permeability; however, no pharmacopeial status, excipient designation, or formulation guidance is provided for this item.

Item-specific status:

• Regulatory/pharmacopeial listing: Not specified for this item; refer to CoA/Spec Sheet.
• Excipient role or compendial grade: Not specified for this item; refer to CoA/Spec Sheet.

If you plan to conduct pre-formulation assessments (for research purposes only):

• Evaluate solubility across pH using co-solvent and surfactant systems (e.g., DMSO/PEG-400/water; cyclodextrin complexes) to support in vitro studies.
• Assess chemical stability (hydrolysis/oxidation) by forced-degradation screens in relevant media and temperatures; establish LC–MS stability-indicating methods.

No medical or clinical claims are made for this product. It is offered exclusively for laboratory research.

Physical Properties

Only item-specific properties listed by the supplier should be treated as specifications. For any value not given below, verify on the CoA/Spec Sheet for this SKU/lot.

Item-specific data (this listing):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: 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/not typically determined for complex solids; refer to CoA/Spec Sheet if provided.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa, refractive index, UV cut-off: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance (non-specification):

• Small-molecule screening probes are commonly prepared as concentrated stock solutions (e.g., 10–50 mM) in anhydrous DMSO due to broad solvency and stability; aqueous working dilutions are typically made immediately prior to use to minimize precipitation.
• If the compound is crystalline, a melting point can aid purity assessment; however, polymorphism and solvate formation can affect observed values.
• If UV-Vis quantitation is planned, determine the extinction coefficient and UV profile experimentally for this lot (literature values may not transfer across salts/solvates).

Analytical notes:

• Confirm identity and purity by LC–MS and 1H/13C NMR where feasible. Establish a reference HPLC method (C18 RP, water/acetonitrile + 0.1% formic acid is a common starting point) and record retention time as an internal control.

Quality and Grades

Item-specific grade/purity values are not provided in the Product Data for this SKU. For exact specifications (purity assay, residual solvents, counterion content, salt/solvate form), consult the CoA/Spec Sheet for the supplied lot.

What the absence of a grade implies:

• In small-molecule/probe libraries, materials are typically supplied as research grade with purity suited for screening and mechanistic studies. Acceptance criteria often include HPLC/UPLC purity (e.g., ≥95% area by UV) and identity confirmation by MS/NMR; however, these thresholds are not specified for this item and must be verified on the CoA.

Considerations for chromatography-sensitive work:

• If you intend to use this compound in quantitative assays (biochemical or biophysical), review UV background, fluorescent impurities, and metal content where relevant. Low-UV/LC–MS–compatible quality may be necessary; confirm with analytical data for the lot.

Stabilizers and form:

• Stabilizers/preservatives: Not specified for this item; refer to CoA/Spec Sheet.
• Solid form (free base vs. salt, solvate/hydrate): Not specified for this item; refer to CoA/Spec Sheet. This can affect solubility, molecular weight, and dosing calculations.

Documentation provided upon request:

• CoA (identity, purity, analytical method summary) and, where available, NMR/LC–MS traces can be requested to support qualification in your workflow.

Reaction and Applications

This product is supplied as a finished small-molecule probe for research screening and mechanism studies; it is not primarily intended as a synthetic reagent. Therefore, classical synthetic “reaction applications” (e.g., cross-couplings, condensations) are typically not applicable to this catalog item as-purchased.

Practical applications in research settings (general guidance):

• Chemical biology: Employed as a tool compound in target/pathway interrogation, structure–activity relationship (SAR) benchmarking, and orthogonal validation alongside genetic perturbation.
• Assay development: Useful in establishing positive/negative controls, dynamic range, and Z′-factor in biochemical or biophysical assays if a validated activity readout exists in your lab.
• Profiling: Can be incorporated into selectivity panels (enzymes, receptors, or protein–protein interaction assays) to determine off-target interactions, using standardized formats such as thermal shift assays (DSF), SPR, MST, or ITC.

Tips for use (non-specification):

• Establish a reference dose–response curve in your primary assay to confirm dynamic range and potency for your system and lot.
• Verify identity/purity by LC–MS prior to critical experiments; impurities can confound phenotypes.
• If employing in cells, evaluate solubility and adsorption to plastics; consider using serum-containing media and low-binding plates to minimize loss.

If you intend to derivatize or use the molecule as a synthetic intermediate, obtain the full structural information and functional group profile from the CoA/Spec Sheet to plan compatible transformations.

Reaction Conditions

Classical synthetic reaction-condition guidance is not directly applicable because this product is provided as a ready-to-use small-molecule probe, not as a reagent or substrate for standard transformations.

For laboratory use involving this compound (general guidance):

• Stock preparation: Dissolve in dry DMSO to a convenient concentration (e.g., 10–50 mM). Vortex and, if needed, sonicate briefly. Filter through a PTFE syringe filter only if particulate persists and the compound is known to be stable.
• Assay dilution: Prepare working solutions by diluting the DMSO stock into assay buffer with rapid mixing to prevent precipitation. Keep final DMSO low (commonly ≤0.5% v/v).
• Stability checks: Monitor by LC–MS over the intended assay time window; evaluate light, temperature, and pH sensitivity experimentally for your system.
• Plate handling: Use low-binding plates; minimize exposure to ambient humidity and repeated temperature cycling.

If you intend to use the compound as a substrate/reagent in a chemical reaction, obtain detailed structural information from the CoA/Spec Sheet and consult literature for compatible conditions specific to that scaffold.

Safety and Handling

Authoritative safety information resides in the SDS. Because GHS fields are not provided for this catalog entry, treat this material with prudent laboratory precautions typical for research-grade organic small molecules.

Item-specific safety data (this listing):

• Signal word: Not specified for this item; refer to SDS.
• GHS classification: Not specified for this item; refer to SDS.
• H-statements/Pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −20°C (from Product Data). Shipments are sent in an ice chest with ice pads.

General laboratory precautions (guidance; not a specification):

• PPE: lab coat, safety glasses, and suitable chemical-resistant gloves (e.g., nitrile). Work in a fume hood to avoid inhalation of dusts or solvent vapors.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases unless compatibility is confirmed. Keep away from moisture if the compound is hydrolytically sensitive (common for certain heteroaromatic or ester-containing probes).
• Hygiene: Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling. Do not mouth pipette.
• 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 ingested—rinse mouth. Seek medical attention in all cases; provide the SDS to responders.
• Spill response: Absorb small spills with inert material (vermiculite), place in chemical waste. Prevent dust generation.
• Waste: Dispose according to institutional and local regulations. Do not release to the environment.

Always consult the SDS for the specific hazard profile before use.

Solvent Selection

As a research small molecule intended for screening and assay development, solvent choice primarily concerns stock preparation, stability, and compatibility with the biological or biophysical system.

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

General guidance (non-specification):

• Primary stock solvent: DMSO is typically preferred due to high solvency for heteroaromatic scaffolds and compatibility with most enzyme/cell-free assays at ≤0.5% v/v final concentration. Prepare concentrated stocks (e.g., 10–50 mM) to minimize DMSO carryover.
• Secondary solvents: If aqueous delivery is required, pre-dissolve in DMSO, then dilute into buffer with vigorous mixing. For poorly soluble compounds, co-solvent blends (DMSO + PEG-400, or DMSO + ethanol) may be used, followed by aqueous dilution.
• Aqueous buffers: Use isotonic, pH-controlled buffers compatible with your assay. Surfactants (e.g., 0.01–0.05% Tween-20) can help prevent adsorption and aggregation without significantly affecting many biochemical assays.
• Avoid precipitation: Add compound stock last, at elevated dilution, with rapid mixing. Inspect for turbidity. If precipitation occurs, increase DMSO fraction slightly or reduce compound concentration.
• Analytical solvents: For LC–MS/UPLC, start with water/acetonitrile (0.1% formic acid) on C18. Methanol can increase retention but may broaden peaks for highly lipophilic analytes.

Comparison (general):

• DMSO vs. DMF: DMSO is more assay-compatible and less volatile; DMF may enhance solubility for certain amide-rich scaffolds but is less favored biologically.
• DMSO vs. ethanol: Ethanol is more cell-compatible at higher v/v, but offers lower solvency for many aromatic probes.

Storage and Reconstitution

Item-specific storage/shipping:

• Storage temperature: Store at −20°C (from Product Data). Protect from light and moisture as a general precaution for small-molecule probes unless otherwise noted on the CoA/Spec Sheet.
• Shipping: Shipped in an ice chest with ice pads (from Product Data) to maintain a controlled temperature during transit.

Reconstitution (general guidance; not a specification):

• Solvent: Use anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). Confirm solubility for the specific lot. If needed, warm gently to room temperature and vortex/sonicate briefly to aid dissolution.
• Aliquoting: Dispense single-use aliquots in low-adsorption tubes/plates to avoid repeated freeze–thaw cycles. Typical aliquot volumes: 10–50 µL depending on usage.
• Storage of solutions: Store DMSO stocks at −20°C, tightly capped under inert gas or desiccated headspace to minimize moisture uptake. Avoid frost-free freezers that cycle temperatures.
• Stability: Solution stability is compound-dependent and not specified for this item; verify by periodic LC–MS/HPLC checks. Discard if precipitation, discoloration, or degradation is observed.

Handling tips:

• Thaw on ice or at room temperature briefly; mix well before use. Return unused aliquots promptly to −20°C.
• For aqueous working solutions, prepare fresh immediately before experiments to minimize precipitation and degradation.

Consult the CoA/Spec Sheet for any lot-specific notes on form (free base/salt), exact molecular weight for concentration calculations, and additional storage precautions.

Structure and Identity

Item-specific identifiers provided for this catalog item are limited. Where values are not provided below, consult the product CoA/Spec Sheet or SDS.

• SKU: A646153 (ABR-238901)
• CAS: 1638200-22-2 (from Product Data)
• 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.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general/literature context):

• ABR-238901 is referenced in the research literature as a small-molecule probe used in chemical biology studies; detailed structural descriptors (ring systems, heteroatoms, stereocenters) should be confirmed against the CoA or authoritative databases for this exact lot.

2D structural description (general guidance):

• As a screening/probe compound, it is typically an organic small molecule with discrete aromatic/heteroaromatic motifs and polar functional groups enabling DMSO solubility; exact functional groups are not specified for this catalog entry and must be verified from the CoA/Spec Sheet before method development or analytical qualification.

Synthetic Utility

This catalog item is intended as a finished small-molecule probe for screening and mechanistic studies, not as a general synthetic building block. Without item-specific structural information, recommending transformations would be speculative and is not appropriate.

General considerations if derivatization is contemplated (non-specification):

• Obtain the full structure (including salt/solvate state) and confirm functional groups via NMR/IR/MS.
• Map liabilities (e.g., phenols, anilides, aldehydes, activated heteroaromatics) that may be incompatible with common coupling or protection conditions.
• For SAR expansion, identify positions tolerant to substitution via literature precedents; employ late-stage diversification strategies (C–H functionalization, SuFEx, photoredox) if compatible with the scaffold.
• Purification: Reverse-phase chromatography can simplify cleanup of polar, heteroatom-rich scaffolds; confirm stability to aqueous mobile phases.

If a synthetic route is needed (resynthesis, isotopic labeling), consult primary literature on ABR‑238901 or request structural documentation to design an appropriate synthesis and analytical control strategy.

Target Specificity

Target- or epitope-specific details are not provided for this catalog entry.

• Target name/class: Not specified for this item; refer to CoA/Spec Sheet or primary literature.
• Species reactivity/assay context: Not specified for this item; refer to CoA/Spec Sheet.
• Validation data (Kd/IC50, binding mode): Not specified for this item; refer to CoA/Spec Sheet or peer-reviewed studies relevant to your assay.

Note: While the broader literature discusses potential biological pathways studied with ABR‑238901, Aladdin provides no item-specific target validation for this SKU in this listing. Users should generate or obtain appropriate validation data for their specific system.

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 1638200-22-2, the molecular formula is C11H9BrClN3O4S, and the molecular weight is 394.63 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.