SQ 28853 , CAS No.107550-68-5

CAS: 107550-68-5 Cat. No.: S1441291 Fórmula: C₁₉H₂₄ClN₄NaO₆S₃ Peso molecular: 559.05

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

SQ 28853 is an angiotensin converting enzyme (ACE) inhibitor with potent diuretic activity. SQ 28853 can be used for the research of cardiovascular.

Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Peso molecular: 559.05

Application Protocols

Item-specific validated application protocols are not provided in the Product Data.

General workflow for small-molecule screening (for guidance only):

• Stock preparation: Dissolve in anhydrous DMSO to 10 mM (or highest fully soluble concentration). Vortex and, if needed, sonicate briefly. Filter if particulates persist.
• Plate handling: Dispense into low-binding 96/384-well plates using calibrated liquid handlers. Seal plates to minimize evaporation; store at −20 °C where possible.
• Assay dosing: Thaw plates briefly, centrifuge to collect condensate, and dose into assay media to desired final concentration with vehicle control (matching DMSO%).
• Data quality: Include positive/negative controls, perform duplicate/triplicate wells, and monitor Z′-factor. Run counterscreens to de-risk artifacts (detergent sensitivity for aggregators, redox/fluorescence interference panels).

Note: These are general recommendations; optimize for your specific assay. No product-specific parameters (e.g., concentrations, incubation times) are provided for SQ 28853.

Biological Roles

Item-specific biological function/targets: Not specified for this item; refer to CoA/Spec Sheet and primary literature for SQ 28853 (CAS 107550-68-5) if available.

General considerations for screening compounds:

• Until the chemical structure and provenance are confirmed, no definitive statements about biochemical pathways, enzyme/receptor targets, or cellular effects should be made.
• When incorporating into assays, characterize basic liabilities that can masquerade as biological activity: redox cycling, colloidal aggregation, pan-assay interference (PAINS) motifs, and intrinsic fluorescence.

Recommended orthogonal characterization (general):

• Target engagement: Thermal shift assays (DSF), CETSA, or SPR/biolayer interferometry when a putative protein target is known.
• Cellular behavior: Cytotoxicity (e.g., MTT/CellTiter) across a concentration range bracketing the intended assay window; monitor off-target stress markers.
• Mechanism clues: Evaluate structure–activity relationships (SAR) only after confident identity verification; without structure, avoid extrapolations.

Note: All uses are for research applications only; no clinical or diagnostic claims are made or implied for this material.

Buffer Applications

This product is a small-molecule screening compound and is not a buffering reagent. No specific buffer system, pKa, or formulation information is provided in the Product Data.

Practical guidance (general):

• When dosing into aqueous buffers, prepare concentrated DMSO stocks and dilute into the assay buffer (e.g., PBS, HEPES, Tris) while maintaining low final organic content (typically ≤0.1–1%).
• Verify compound stability in the chosen buffer over the experimental timeframe via LC–UV/MS. Adjust pH only if the compound’s acid/base character is known; for unknowns, avoid extreme pH (<5 or >9) during preliminary screening.

Green Alternatives

Context: Specific structure and solvent requirements for SQ 28853 are not provided; the following guidance addresses greener handling of small-molecule screening compounds in general.

Opportunities to reduce environmental impact:

• Prefer greener stock solvents where compatible with solubility and assay (e.g., ethanol or 2-propanol) over high-boiling dipolar aprotics; validate assay tolerance first.
• Minimize DMSO volumes by using higher stock concentrations and precise low-volume dispensing to reduce solvent waste.
• Use closed, low-dead-volume vials and nitrogen headspace to extend stock life and reduce repeated preparations.

Comparison of common vehicles (general):

• DMSO: Benchmark solubilizer; biodegradable but has aquatic toxicity at high concentrations. Keep final assay concentration as low as feasible.
• Ethanol/Isopropanol: Renewable routes available; higher volatility eases recovery; narrower solubility spectrum.
• PEG 300/400: Useful co-solvents for in vivo formulation development; less suitable for high-throughput in vitro assays due to viscosity and assay interference.

Process suggestions:

• Consolidate dilutions in 96/384-well formats to minimize solvent usage.
• Employ solvent recycling for analytical method development where regulations permit (e.g., ACN distillation/collection).
• Select energy-efficient cold storage (−20 °C) with proper inventory control to reduce discard due to expired materials.

Pharmaceutical Uses

Item-specific pharmacopeial/excipient status: Not specified for this item; refer to CoA/Spec Sheet.

Context and limitations:

• SQ 28853 is supplied for research use only. There are no claims regarding suitability as an API, excipient, or GMP-grade material.

General R&D formulation notes (non-clinical):

• Early-stage in vivo enabling formulations for small molecules commonly use vehicles such as aqueous buffer + co-solvent (e.g., 5–10% DMSO, 10–40% PEG 300/400, 5–20% ethanol) or lipid-based systems. However, no formulation recommendations can be made for SQ 28853 without knowing its structure, ionization, and solubility profile.
• For pre-formulation screening, determine pKa (if ionizable), logP/logD, and kinetic solubility to guide salt screening or enabling formulations; none of these data are provided for this item.

Compliance note:

• Any work toward clinical development requires dedicated GMP sourcing, full impurity profiling, and regulatory documentation—not covered by this research-grade listing.

Physical Properties

Item-specific properties (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.

Key physicochemical data typically consulted (literature/computed guidance; not item-specific here):

• Melting/Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive Index: Not applicable unless liquid; Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: For library compounds, initial dissolution is commonly attempted in anhydrous DMSO (e.g., 10–50 mM stock), then diluted into aqueous buffers with co-solvent (0.1–1% DMSO). Actual solubility of SQ 28853 is not established in the Product Data and must be verified empirically.

Practical guidance (general):

• If solid and poorly wetting, sonication or brief warming (≤37 °C) of DMSO solutions can aid dissolution; avoid prolonged heat/light until stability is known.
• Determine actual solubility by preparing a saturation slurry in intended solvent at the target temperature and analyzing supernatant by HPLC/UV.
• Record and control water content in DMSO stocks for sensitive assays; use anhydrous grades and nitrogen backfill where appropriate.

Quality and Grades

Item-specific quality attributes (from Product Data):

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

Guidance on quality for screening compounds (general information):

• Purity expectations: Small-molecule screening items are typically supplied at ≥95% by HPLC/UPLC unless otherwise stated. For quantitative pharmacology or lead-optimization, confirm purity, identity (HRMS, NMR), and residual solvent content from the lot-specific CoA.
• Identity confirmation: Obtain and retain spectral data (1H/13C NMR, LC–MS, HRMS) and chromatographic retention for method files. Where possible, cross-verify with a certified reference standard.
• Stabilizers/inhibitors: Not specified for this item. If present, they will appear on the CoA; consider implications for bioassays (baseline activity, UV absorbance, or redox behavior).
• Trace specifications: Water content, residual metals, peroxides, and UV cutoff are Not specified for this item; refer to CoA/Spec Sheet.

Fit-for-purpose recommendations:

• For biochemical assays, require purity ≥95% and single main peak by orthogonal methods (reverse-phase and HILIC or SFC).
• For cell-based assays, verify endotoxin is not relevant for small molecules but ensure solvent vehicle control is included (e.g., DMSO ≤0.1–0.5%).
• Document lot-to-lot continuity by keeping aliquots for reference and running periodic system-suitability checks.

Reaction and Applications

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

Use domain (general for screening compounds):

• Discovery biology: Employed as a small-molecule tool or library member in target-based or phenotypic assays. Appropriate for hit identification, assay validation, and mechanistic follow-up once identity and purity are verified.
• Analytical reference: Can serve as a qualitative/quantitative reference in LC–MS method development after structure confirmation. Prepare stable isotope-labeled analogs only with known structure.

Practical tips (general):

• Stock preparation: Create concentrated DMSO stocks (e.g., 10–20 mM), filter through 0.2 µm PTFE if particulate persists, and store in single-use aliquots at −20 °C or below.
• Serial dilution: Use low-binding polypropylene plates/tubes; pre-wet tips with solution to minimize adsorption.
• Light/moisture sensitivity: Work quickly under subdued light; purge vials with nitrogen/argon if sensitivity is suspected.

Assay considerations:

• Include vehicle controls and a positive control compound specific to the biological pathway of interest (not provided for this item).
• Verify absence of assay interference (e.g., aggregation, redox cycling, fluorescence quenching) via counterscreens such as detergent sensitivity, dynamic light scattering, or redox probes.

Reaction Conditions

No reaction conditions are specified for this item. SQ 28853 is supplied as a small-molecule screening compound, not as a reagent or catalyst.

General notes if chemical modification is contemplated (only after structure is known):

• Solvent: Choose based on solubility and functional-group compatibility (e.g., DMF/DMSO for polar SNAr; toluene/EtOAc for nonpolar transformations). Validate stability with a small-scale probe reaction first.
• Temperature: Begin at ambient temperature and titrate upward; many complex small molecules decompose above 80–120 °C.
• Atmosphere: Use inert gas for moisture/oxygen-sensitive motifs (e.g., boronates, phosphines, enolizable aldehydes).
• Workup/purification: Standard aqueous workup followed by flash chromatography or preparative HPLC; confirm identity and purity by orthogonal methods.

Caution:

• Without confirmed structure and functional groups, do not infer compatibility with acids, bases, oxidants, or reductants. Perform micro-scale tests and analytical monitoring.

Safety and Handling

Item-specific hazard and storage (from Product Data):

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −20 °C.
• Shipping: Shipped in an ice chest with ice pads.
• Research Use: For research use only.

General laboratory precautions (defer to SDS as authoritative):

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle in a fume hood to avoid inhalation of dust/aerosols.
• Avoid contact with strong oxidizers or reducing agents until compatibility is known. Keep containers tightly closed to minimize moisture uptake and contamination.
• Unknown toxicity: Treat as potentially harmful if swallowed, inhaled, or absorbed through skin. Avoid environmental release; collect waste in labeled organic containers.

First-aid overview (general):

• Inhalation: Move to fresh air; seek medical attention if symptoms persist.
• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; obtain medical advice.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Stability considerations (general):

• Many screening compounds are light- and/or hydrolysis-sensitive. Protect from light, moisture, and repeated freeze–thaw. Aliquot upon first thaw to preserve integrity.

Solvent Selection

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

General guidance for small-molecule screening compounds:

• Primary stock solvent: DMSO is the default due to broad solvating power and assay compatibility. Begin with 10 mM stock; increase to 50–100 mM only if fully dissolved and stable.
• Alternative solvents: DMF and NMP can improve solubility but may be less desirable in biological assays; ethanol or isopropanol can be viable co-solvents for less polar compounds.
• Aqueous dilution: Prepare working solutions by serial dilution into buffer with gentle mixing; keep final DMSO ≤0.1–1% v/v depending on assay tolerance.

Solvent selection considerations (general):

• Polarity/miscibility: Unknown for SQ 28853; perform a solvent screen (water, PBS, DMSO, MeOH, EtOH, acetonitrile, isopropanol, ethyl acetate) to map qualitative solubility.
• Stability: Assess stability in chosen solvent by short-term LC analysis (0, 2, 24 h at room temperature and 4 °C) to detect hydrolysis/oxidation.

Quick comparison (general):

• DMSO: Highest likelihood of dissolution; excellent for freezing/thawing; can affect assay readouts at >0.5%.
• Ethanol: Good volatility for drying films; more limited solubility spectrum; often tolerated to 0.1–1%.
• Acetonitrile: HPLC-friendly; moderate solvation; often used in analytical dilutions rather than biological dosing.

Storage and Reconstitution

Item-specific instructions (from Product Data):

• Storage Conditions: Store at −20 °C.
• Shipped In: Ice chest with ice pads.

Reconstitution (general guidance for screening compounds; item-specific solubility not provided):

• Solvent choice: Start with anhydrous DMSO to prepare a concentrated stock (e.g., 10 mM). Actual solubility for SQ 28853 is not specified; verify visually and analytically.
• Aliquoting: Upon first dissolution, prepare single-use aliquots (e.g., 10–50 µL) in inert, low-bind vials or plates to avoid repeated freeze–thaw cycles.
• Freeze–thaw: Minimize cycles; thaw on ice or at room temperature just before use. Refreeze promptly after use if aliquots remain.
• Light/moisture protection: Store in amber vials with desiccant and an inert headspace when feasible.

Stability/Spec limits:

• Purity, water content, peroxide content, and other stability specifications: Not specified for this item; refer to CoA/Spec Sheet.

Inventory control:

• Record lot number and receipt date; recheck purity by LC–MS after long-term storage (>6 months) or if any visual change is observed.

Structure and Identity

Item-specific identifiers (from Product Data):

• SKU: S1441291
• Product Name: SQ 28853
• CAS: 107550-68-5
• Category: Small molecules and compound libraries (screening compound)

Item-specific structural 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.

General notes (literature/typical for screening compounds):

• “SQ” prefixes historically denote Bristol-Myers Squibb research series designations; however, without an explicit structure, no functional groups, ring systems, or stereochemical elements can be asserted for this specific code.
• For uncharacterized screening codes, request the latest specification or CoA for definitive identifiers prior to method development, registration, or analytical qualification.

2D structure description:

• Not available in the provided Product Data. Obtain the structural diagram (SDF/Molfile) from the CoA or internal database for accurate depiction and substructure searches.

Synthetic Utility

This item is offered as a screening compound rather than as a synthetic building block. No functional group information or reactivity profile is provided in the Product Data; therefore, specific transformations or named-reaction use cases cannot be assigned.

General guidance (when structure becomes available):

• If the compound contains common handles (e.g., aryl halides, boronates, amines, acids), it may be leveraged for late-stage diversification, analog synthesis, or bioconjugation. Confirm presence of such groups by NMR/MS and reactivity tests before planning chemistry.
• For analytical support, develop robust LC methods (e.g., reverse-phase C18 with PDA and MS) to track purity and stability during any derivatization attempts.

Recommendation:

• Treat SQ 28853 as a finished small molecule for biological screening unless a separate synthetic route and structural disclosure are provided. Do not rely on presumed reactivity without definitive structural information.

Target Specificity

Item-specific biological target, pathway, species reactivity, and related details are not provided for this product.

• No antigen/epitope/clone/isotype information applies—this product is not an antibody or protein reagent.
• If SQ 28853 is used as a tool compound against a defined target in your workflow, consult primary literature and confirm target engagement with orthogonal assays (thermal shift, CETSA, SPR), as no target claims are made in this listing.