Antistaphylococcal agent 3 , CAS No.2350182-65-7

CAS: 2350182-65-7 Cat. No.: A1417106 Fórmula: C₂₅H₁₉N₅O₃ Peso molecular: 437.45

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Antistaphylococcal agent 3 is an antistaphylococcal therapeutic agent.

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.

Tipo de ação

INHIBITOR

Nomes e identificadores

Peso molecular

437.45

Application Protocols

No item-specific, validated protocols are provided in the Product Data. The following are general, literature-aligned procedures for antistaphylococcal compound evaluation (research use only):

• Stock preparation:
  • Weigh accurately; prepare 10–50 mM stock in DMSO. Vortex/sonicate as needed. Optionally sterile-filter through 0.22 µm PTFE. Record exact concentration and lot.
• Broth microdilution MIC (CLSI/EUCAST aligned; general):
  • Medium: Cation-adjusted Mueller–Hinton Broth (CAMHB).
  • Inoculum: 5×10^5 CFU/mL final.
  • Dosing: 2-fold serial dilutions to span expected MIC; keep DMSO ≤1–2% v/v.
  • Incubation: 16–20 h at 35±2°C, static.
  • Readout: OD600 or visual turbidity; confirm with resazurin or plating if needed.
• Time–kill kinetics (general):
  • Start at 1×, 2×, 4× MIC; sample at 0, 2, 4, 8, 24 h. Plate serial dilutions for CFU enumeration.
• Checkerboard synergy (general):
  • Combine with comparator antibiotics in 2D dilutions; compute FICI to classify synergy/additivity/antagonism.
• Stability check:
  • Incubate compound in CAMHB at 35°C for assay duration; analyze aliquots by LC–MS to confirm stability and rule out rapid degradation.

Adjust details per institutional SOPs. Validate that the vehicle and any excipients do not affect organism growth or assay readouts.

Biological Roles

• Intended role: Tool compound for in vitro studies of antistaphylococcal activity. No therapeutic/clinical claims are made.
• Putative biological contexts (general, not item-specific):
  • Bacterial growth inhibition assays to quantify potency against Staphylococcus spp. using broth microdilution (CLSI/EUCAST-aligned methods).
  • Mode-of-action investigations using phenotypic profiling (e.g., macromolecular synthesis incorporation assays), reporter strains, or chemical–genetic interaction mapping.
  • Resistance mechanism elucidation via selection of spontaneous mutants, whole-genome sequencing, and complementation.
  • Biofilm models (static or flow-cell) to compare activity in planktonic versus sessile communities; confirm no matrix-driven sequestration.
• ADME/T and off-target effects (research-only considerations):
  • Assess compound stability in assay media (pH, serum/proteins if included) and potential binding to plasticware or proteins.
  • Evaluate cytotoxicity to relevant eukaryotic cell lines when conducting host–pathogen co-culture models to ensure observed effects are on bacteria, not host viability.

Item-specific target, binding constants, and biochemical pathways are not provided in the Product Data. For definitive biological role assignments (e.g., enzyme target, MIC spectrum), generate experimental data under standardized conditions and document alongside the lot-specific CoA.

Buffer Applications

This product is not a buffering reagent and does not constitute a classical buffer system. Accordingly:

• No established buffering capacity, pKa values, or standard buffer recipes apply to this item.

Practical note for assay setup (general):

• Use validated microbiological media (e.g., cation-adjusted Mueller–Hinton broth) or experimental buffers suited to your assay. Confirm that the final vehicle concentration (e.g., DMSO ≤1–2% v/v) does not alter medium pH or bacterial growth kinetics.
• If compound ionization is suspected to influence activity, maintain tightly controlled pH with an appropriate buffer (e.g., phosphate, HEPES) and report pH at assay temperature.

Green Alternatives

This product is a research bioactive small molecule, not a process solvent or bulk reagent. “Green alternative” considerations are therefore limited and context-dependent.

Practical guidance to improve sustainability during use (general):

• Solvent minimization: Prepare concentrated DMSO stocks to reduce total solvent volume in assays; use multiwell formats to economize reagents.
• Safer solvent choices: When feasible, favor water-based systems and minimize high-boiling dipolar aprotic solvents. Validate ethanol or aqueous cosolvent systems if they maintain solubility and assay performance.
• Waste reduction: Pool compatible organic wastes; avoid halogenated solvents unless necessary. Use microscale assay designs and automated dosing to reduce overage.
• Energy and cold-chain: Consolidate shipments and aliquot to minimize freeze–thaw. Store at the lowest energy-cost location compatible with stability (−20°C per Product Data) and avoid unnecessary ultra-low temperature use unless stability dictates.

Because structure and hazard data are not provided, a compound-specific green chemistry substitution analysis is not possible. For process development or scale-up, request full physicochemical and hazard profiles to enable proper solvent selection guides (e.g., CHEM21/ACS solvent guides) and life-cycle considerations.

Pharmaceutical Uses

• Regulatory/compendial status: Not specified for this item; refer to CoA/Spec Sheet.
• This product is provided for research use only and is not intended for human or veterinary use, diagnostic procedures, or as an active pharmaceutical ingredient.

Formulation-related notes for research settings (general, not item-specific):

• For in vitro work, prepare DMSO stock solutions at known concentration and filter sterilize if sterility is required (0.22 µm PTFE for DMSO stocks). Verify no loss on filtration.
• For exploratory in vivo method development (if permitted under your institution’s policies), extensive preformulation is typically required: solubility screening across pH, cosolvents, and surfactants; assessment of stability and vehicle tolerability. Such use lies outside the scope of this product’s stated purpose and requires additional qualification.
• Track lot numbers and storage conditions to maintain data integrity across studies.

No excipient roles, dosage form guidance, or pharmacopeial monographs are available for this item in the Product Data.

Physical Properties

Item-specific numerics are not provided in the Product Data. Do not treat the following as specifications.

• Appearance: 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.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• 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 specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/practice-based, not item-specific):

• Many bioactive library compounds are handled as solids and prepared as DMSO stock solutions (e.g., 10–50 mM) due to broad solubilizing power. If aqueous assays are intended, determine kinetic solubility in the selected medium (broth, buffer) and assess precipitation visually or by nephelometry.
• If the structure contains ionizable functionality, pH-adjusted cosolvent systems (water/acetonitrile or water/MeOH with 0.1–1% acid/base) can aid dissolution. Always confirm stability by LC–MS after dissolution.
• Hygroscopicity and polymorphism, if relevant, should be evaluated empirically for precise dosing and storage planning.

Quality and Grades

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

Interpretation and best practices:

• In discovery screening and SAR, compound integrity (identity + purity) is critical. If grade is unspecified, verify by analytical HPLC (UV/ELSD), HRMS, and 1H NMR prior to biological studies. Typical acceptance criteria for hit confirmation are ≥95% area purity by HPLC; adjust to your SOPs.
• UV background: If using in photometric assays, obtain a UV spectrum to identify interfering absorbance at assay wavelengths.
• Residual solvents/inorganics: If quantitative dosing is required (e.g., molar solutions), correct for residual solvent/water content (Karl Fischer, GC headspace) when available.
• Lot-to-lot consistency: Retain and reference the lot-specific CoA; requalify material after extended storage or after thaw cycles.
• Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If stabilizers are present, assess potential assay interference and include vehicle controls.

Documentation to request/consult:

• CoA with HPLC chromatogram and purity, LC–MS data, and, when available, NMR spectra.
• SDS for hazard classification and handling.
• Any internal qualification notes (melting point, DSC, hygroscopicity) used by your lab for compound management.

Reaction and Applications

Scope here focuses on laboratory research applications for a bioactive small molecule; no therapeutic/clinical claims are made.

• Antibacterial research tool: Intended for in vitro studies against Staphylococcus spp. (e.g., S. aureus). Typical applications include primary screening, hit confirmation, MIC determination, time–kill assessments, and combination studies with standard-of-care antibiotics to probe additivity/synergy.
• Mechanistic hypotheses: Without structure, the molecular target is not specified. Researchers may evaluate effects on cell wall biosynthesis, protein synthesis, DNA replication, or membrane integrity using orthogonal assays (e.g., macromolecular synthesis assays, membrane depolarization dyes, TEM imaging).
• Resistance profiling: Serial passage or fluctuation analysis can be used to select resistant mutants for WGS, helping identify putative targets/pathways.
• SAR & medicinal chemistry: Use as a reference benchmark in analogue series to quantify potency shifts (MIC, MBC) and physicochemical optimizations (solubility, stability). Maintain a consistent vehicle and inoculum to ensure comparability.
• Analytical support: Establish robust LC–MS methods for quantifying compound in broth or lysate to support stability and uptake studies. Include internal standards and assess matrix effects.

Note: Item-specific purity, stability, and assay interferences are not provided; confirm experimentally and refer to the CoA/SDS before extensive biological work.

Reaction Conditions

Not typically applicable. This item is a bioactive small molecule supplied for biological research and screening, not a reagent used to mediate or catalyze chemical reactions.

If chemical transformations or conjugations are contemplated for probe development (general guidance only):

• Solvents: Dry DMSO, DMF, or acetonitrile frequently support amide couplings or click-type transformations, contingent on the presence of appropriate functional groups.
• Temperatures: Many small-molecule derivatizations proceed at ambient to 60°C; monitor by LC–MS for degradation.
• Catalysts/activators: Standard peptide-coupling reagents (e.g., HATU, EDCI) or CuAAC conditions may be relevant if the structure accommodates them.

These notes are generic and should not be treated as item-specific conditions. Obtain the structure and functional group map from the CoA before attempting any chemical modification.

Safety and Handling

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

General safety guidance (professional practice; defer to SDS for authoritative instructions):

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and contact with skin/eyes.
• Unknown toxicological profile: Treat as potentially harmful. Prevent environmental release; collect waste in designated organic hazardous containers.
• Storage incompatibilities: Until specific data are available, segregate from strong oxidizers, strong acids/bases, and reducing agents. Avoid prolonged exposure to light, heat, and moisture.
• First aid (overview; follow institutional protocols): If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth and seek medical advice. Provide the SDS to medical responders.
• Spill/leak: Avoid dust generation. Absorb with inert material (vermiculite) and dispose according to local regulations.
• Thermal/photolysis concerns: For bioactive small molecules, degradation under light or elevated temperature is common; minimize bench time and consider amber containers.

Always consult the product’s SDS and your institution’s EHS guidance for definitive hazard, exposure limits, and emergency procedures.

Solvent Selection

Item-specific solubility and polarity data are not provided; the following guidance is general for small-molecule bioactives.

• Primary stock solvents:
  • DMSO: Preferred for screening stocks (e.g., 10–50 mM) owing to broad solvency and assay compatibility at ≤1% v/v final.
  • DMF or ethanol: Secondary options when DMSO is unsuitable; confirm assay compatibility.
• Aqueous compatibility:
  • For microbiological assays, pre-dissolve in DMSO, then dilute into broth/buffer to a final DMSO fraction typically ≤1–2% to minimize vehicle effects on bacterial growth.
  • If precipitation occurs on dilution, consider cosolvent systems (DMSO/water, DMSO/broth) or use minimal non-ionic surfactants compatible with your assay (validate carefully).
• pH considerations:
  • Ionizable compounds often show pH-dependent solubility; prepare buffered media near neutral for bacterial assays and verify solution clarity over the incubation period.
• Adsorptive losses:
  • Hydrophobic compounds may adsorb to plastics; use low-bind polypropylene or glass vials and pre-rinse with diluted stock when dosing at low nM–µM levels.

Quick comparison (general):

• DMSO: Highest solvency; potential cytotoxicity at >1–2% v/v.
• Ethanol: Good solvency; higher volatility; microbial assay tolerance varies.
• Aqueous buffers: Best biological relevance; may require cosolvent or pH adjustment to maintain clarity and stability.

Always verify solubility/stability empirically for the specific lot and assay matrix.

Storage and Reconstitution

• Storage conditions (as provided): Store at −20°C.
• Shipping: Ice chest + ice pads (cold-chain maintained).
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Best practices (general, not item-specific):

• Upon receipt: Inspect packaging temperature indicators if present. Allow to equilibrate in a desiccated environment before opening to prevent condensation.
• Solid material: If supplied as a solid, store in a tightly closed container under dry, inert atmosphere if feasible. Protect from light.
• Stock solutions: Prepare concentrated DMSO stocks (e.g., 10–50 mM) to minimize freeze–thaw. Aliquot into amber vials or plates; purge headspace with inert gas when possible. Store at −20°C to −80°C per your stability study.
• Freeze–thaw: Avoid repeated cycles. Thaw on ice, mix gently, and promptly return unused aliquots to storage. Document the number of thaw events.
• Stability: Item-specific shelf-life and solution stability are not provided; perform periodic QC (HPLC/LC–MS) on aged solids/solutions.
• Reconstitution: Use anhydrous solvent initially. If aqueous dilution is required, add slowly with mixing to avoid precipitation; confirm clarity and concentration before dosing.

Always refer to the lot-specific CoA and SDS for definitive guidance on storage limits, stability, and handling precautions.

Structure and Identity

• Product name: Antistaphylococcal agent 3 (SKU: A1417106)
• CAS: 2350182-65-7
• Category: Small-molecule/compound library entry (research use only)
• 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 (general guidance):

• Item-specific structural motifs, ring systems, functional groups, and stereochemistry are not provided in the Product Data. For definitive identity confirmation, consult the Certificate of Analysis (CoA), NMR/LC–MS traces, and the exact registry identifiers (SMILES/InChI) associated with this CAS.
• As a named “antistaphylococcal agent,” this entry denotes a bioactive small molecule intended for in vitro investigations against Staphylococcus spp. The precise pharmacophore and substituent pattern should be verified from the supplied analytical documentation (when available) before use in structure–activity relationship (SAR) work or as a reference standard.

Identity verification recommendations (general best practice):

• Cross-check CAS with internal LIMS and any supplied QC data (HPLC purity, HRMS, 1H/13C NMR).
• If the compound is newly received or for critical experiments, run an incoming identity/purity check by LC–MS and 1H NMR to confirm lot integrity and exclude degradation.
• Retain lot-specific CoA for future traceability and method validation.

Synthetic Utility

This product is a final bioactive small molecule rather than a general synthetic reagent. Therefore, its direct utility as a building block is limited and structure-dependent.

Potential research uses related to synthesis (general):

• Reference standard: Employ as an analytical standard in method development (LC–MS/LC–UV) for quantifying the parent compound in complex matrices (broth, lysate), supporting stability and uptake studies.
• Derivatization for probes: If functional handles exist (unknown here), the compound could be adapted to affinity probes (e.g., biotin/alkyne tags) for target identification, provided activity is retained.
• SAR exploration: Use as an index compound in analogue libraries to benchmark changes in potency and physicochemical properties.

Because the Product Data do not disclose functional groups, ring systems, or reactivity, no specific named transformations, protecting-group strategies, or retrosynthetic disconnections can be responsibly detailed. Consult structural information (SMILES/InChI, NMR) from the CoA before planning any semisynthetic modifications.

Target Specificity

Item-specific target information is not provided in the Product Data.

• Molecular target(s): Not specified for this item; refer to CoA/Spec Sheet or primary literature if available for this CAS.
• Organism focus: Denoted as an “antistaphylococcal agent,” suggesting intended evaluation against Staphylococcus spp. in research assays. No specific protein, pathway, or binding data are provided.

Recommendations for determining specificity (general research practice):

• Phenotypic assays across panels of Gram-positive and Gram-negative bacteria to define spectrum.
• Resistance mapping via whole-genome sequencing of resistant isolates to infer target.
• Biochemical assays against candidate enzymes or pathways (e.g., cell wall biosynthesis, DNA replication) guided by phenotypic clues.
• Off-target assessment in eukaryotic cells when applicable to confirm selectivity for bacterial processes.

All target- and selectivity-related claims must be established experimentally for the specific lot and conditions used.