Antibacterial agent 86 , CAS No.2807530-12-5

CAS: 2807530-12-5 Cat. No.: A1417465 분자식: C₃₀H₄₁N₃O₅S₂ 분자량: 587.79

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Antibacterial agent 86 (Compound A11) is the most active and displays bacteriostatic activities against methicillin-resistant S. aureus, with MIC values as low as 0.00191 μg/mL, which is 162 and 32 times lower than that of the marketed antibiotics tiamulin and retapamulin, respectively.

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

분자량

587.79

Application Protocols

No tested applications or recommended protocols are provided in the Product Data for this item.

• Tested applications (WB, IHC, IF, FC, MIC, etc.): Not specified for this item; refer to CoA/Spec Sheet.
• Recommended dilutions/controls: Not specified for this item; refer to CoA/Spec Sheet.

Users should follow institutional SOPs and relevant standards (e.g., CLSI/EUCAST for antibacterial testing) when developing protocols.

Biological Roles

Item-specific biological mechanism or target information is not provided in the Product Data. No therapeutic or clinical claims are made; this product is for research use only.

General context for antibacterial research compounds (not item-specific)

• Potential MOA classes include cell wall biosynthesis inhibition, membrane disruption, protein synthesis inhibition (30S/50S), DNA replication interference (gyrase/topoisomerase), folate pathway inhibition, and metabolic pathway perturbation. Any such roles for this item require experimental validation.
• Assay strategies: Combine MIC measurement with time–kill kinetics, post-antibiotic effect assessment, and synergy testing (checkerboard FIC) to position the compound within known pharmacodynamic classes.
• Resistance profiling: Serial passage or spontaneous mutant selection followed by whole-genome sequencing can suggest putative targets or resistance mechanisms.
• ADME profiling (discovery stage): Stability in media, microsomes, or serum; permeability (e.g., PAMPA), and efflux liability (e.g., E. coli AcrAB-TolC models) inform structure–property optimization for antibacterial scaffolds.

All biological roles for this specific item remain unknown pending data from the CoA/Spec Sheet or user-generated experiments.

Buffer Applications

This product is not a buffering reagent. No item-specific buffer system guidance is provided.

General practice for antibacterial compound assays (not item-specific)

• Vehicle preparation: Prepare concentrated DMSO stock and dilute into assay buffer or broth (e.g., cation-adjusted Mueller–Hinton broth for MIC) ensuring final DMSO ≤1%.
• pH considerations: Maintain physiologically relevant pH (6.8–7.4) for most bacterial assays; verify compound stability across the assay pH.
• Filtration/sterility: When appropriate for microbiology workflows, sterile-filter working solutions (0.22 μm) to minimize contamination without heating the compound.

For item-specific compatibility (pH/ionic strength/precipitation), consult the CoA/Spec Sheet or evaluate empirically.

Green Alternatives

With structure and solubility unspecified, green chemistry considerations focus on solvent and operational choices during handling and assays.

Greener handling strategies (general guidance)

• Prefer aqueous media with minimal DMSO: Target ≤0.5% DMSO in microbiological assays; validate solubility and activity.
• Choose greener co-solvents where possible: Ethanol or PEG 400 (low %), when compatible with the assay and compound stability, can reduce reliance on DMF or high DMSO.
• Microscale operations: Conduct screenings in microplates (96/384) to minimize solvent usage and waste.
• Energy efficiency: Store at recommended temperatures but avoid unnecessary freeze–thaw cycling by aliquoting; this reduces wastage.

Illustrative comparison (general, not item-specific)

• DMSO (benchmark): Excellent solvency; moderate EHS concerns; widely accepted in bioassays.
• Ethanol: Renewable feedstock options; higher biocompatibility; may have lower solvency for highly lipophilic scaffolds.
• Water/buffer: Greenest option; contingent on compound ionization/solubility.

Waste minimization

• Consolidate plate maps to reduce dead volumes; use sealed plates to prevent evaporation and emissions.
• Collect organic solvent waste separately for appropriate disposal; avoid chlorinated solvents unless analytically required.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation designation is provided in the Product Data. This product is supplied strictly for research use only.

General discovery-context notes (not item-specific)

• Reference material: May serve as an internal reference or comparative control in antibacterial discovery programs and screening cascades.
• Preformulation screening: If progressing in research, assess solubility, stability, and salt formation potential to inform medicinal chemistry. Any such work remains non-clinical and exploratory.

No clinical, therapeutic, or diagnostic claims are made for this item.

Physical Properties

Item-specific physical constants are not available in the Product Data and should be obtained from the CoA/Spec Sheet.

• Appearance: 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

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

• Many antibacterial screening compounds are supplied as solids intended to be reconstituted in anhydrous DMSO to prepare 10–50 mM stocks for HTS or MIC testing. Confirm solubility empirically at small scale.
• If aqueous work is required, assess solubility in PBS, MHB, or other assay media with ≤1% DMSO cosolvent to minimize vehicle effects; filter sterilize if appropriate for microbiology workflows.
• Record exact reconstitution concentration and solvent lot; retain aliquots at frozen temperatures to limit freeze–thaw.

Quality and Grades

Item-specific grade and purity are not listed in the Product Data.

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

Interpretation and best practices (general guidance for library compounds)

• Library/Screening Grade: Typically supports use in discovery biology and medicinal chemistry assays. Purity is commonly ≥95% by HPLC/UPLC with MS identity confirmation, but verify with the item’s CoA.
• Documentation: Request chromatograms (UV traces and MS), residual solvent data, and water content (Karl Fischer) when your workflow requires it.
• Stabilizers/Additives: Not specified for this item; refer to CoA/Spec Sheet. If present, note impacts on bioassays and analytics.
• UV profile: Not specified for this item; refer to CoA/Spec Sheet. Low-UV contaminants can confound LC quantitation—review UV spectra where available.

Practical QC on receipt (general)

• Perform a quick-fit LC–MS purity/ID check vs. CoA method.
• Confirm salt form/stoichiometry (free base/acid vs. HCl/TFA salt) to ensure accurate molarity in assays.
• If long-term use is planned, archive a small aliquot at –80°C as a retention sample for future comparisons.

Reaction and Applications

This product is positioned as a research antibacterial screening compound rather than a synthetic reagent; no item-specific reaction applications are provided.

Discovery applications (general, not item-specific)

• Phenotypic screening: Evaluate growth inhibition against bacterial panels (aerobes/anaerobes, Gram+/Gram−) to estimate MIC values. Standardize inoculum (e.g., 5×10^5 CFU/mL) and incubation conditions per CLSI/EUCAST methods.
• Mechanistic follow-up: If activity is observed, apply target deconvolution workflows (chemical genetics, resistance selection and WGS, thermal proteome profiling, or cellular CETSA) to propose putative MOA classes (cell wall, DNA gyrase, ribosome, membranes, etc.).
• SAR enablement: Use as a reference comparator within a series if analogs are synthesized; track potency shifts and physicochemical changes.

Analytical use (general)

• Method development in LC–MS bioanalytical testing to monitor stability in media, plasma, or lysates (as applicable to your research model).

Note: No specific synthetic transformations, catalysts, or reaction family roles are assigned to this item in the Product Data.

Reaction Conditions

Not applicable as a synthetic reagent. The Product Data do not specify any use in chemical transformations, catalysts, or conditions.

General research-use note (not item-specific)

• If employing this compound as an assay control or comparator, standardize concentration, solvent (typically DMSO), and incubation parameters across experiments to ensure comparability.

For chemical reactivity or stability conditions (pH, light, heat), consult the CoA/Spec Sheet or perform small-scale stability studies.

Safety and Handling

Safety classifications are not provided in the Product Data; consult the SDS for authoritative guidance prior to use.

Item-specific safety data

• Signal Word: Not specified for this item; refer to SDS.
• H-Statements: Not specified for this item; refer to SDS.
• GHS Classification/Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (not item-specific)

• Handle in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
• Recommended PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Change gloves frequently when handling DMSO solutions due to enhanced dermal absorption potential of DMSO.
• Incompatibilities: Avoid strong oxidizers/reductants and reactive acids/bases until compatibility is known. For unknown organics, store away from light and moisture to reduce degradation risk.
• First aid overview: In case of skin/eye contact, rinse with water for at least 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If swallowed, rinse mouth. Seek medical attention; provide SDS to responders.
• Spill response: Absorb small spills with inert material (vermiculite), collect for disposal. Decontaminate surfaces with suitable organic solvent followed by detergent and water.
• Waste disposal: Dispose of as organic chemical waste in accordance with institutional and local regulations.

Always defer to the SDS and your institution’s safety program for definitive procedures.

Solvent Selection

Item-specific solubility data are not provided. Selection should follow general practices for small antibacterial screening compounds.

General guidance (not item-specific)

• Primary stock solvent: Anhydrous DMSO is commonly used due to broad solvating power and biological compatibility at ≤1% v/v in assays.
• Secondary options: DMF, ethanol, or aqueous buffers with co-solvent (DMSO 2–10%) can be explored if DMSO solubility is limited. Validate stability in each solvent over time and temperature.
• Aqueous work: For microbiological assays (e.g., MIC in cation-adjusted Mueller–Hinton broth), keep final DMSO ≤1% (preferably ≤0.5%) to avoid growth inhibition by vehicle.
• Filtration: If particulate persists, warm gently (≤40°C) and sonicate briefly; filter stocks through PTFE or PES (0.22–0.45 μm) as compatible with solvent.

Comparison (general considerations)

• DMSO vs ethanol: DMSO offers superior solubility for polar/nonpolar scaffolds; ethanol may be preferable when minimizing DMSO-related cellular effects or when using alcohol-tolerant organisms.
• DMF: Strong solvent but with higher toxicity and hygroscopicity; limit use in biological assays.
• Water/buffer: Preferred for biocompatibility if solubility permits; may require pH adjustment when ionizable groups are present (unknown for this item—determine empirically).

Storage and Reconstitution

Item-specific instructions

• Storage Conditions: Store at −20°C (per Product Data).
• Shipped In: Ice chest + Ice pads (per Product Data).
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific)

• Upon receipt: Allow the shipping container to equilibrate to room temperature before opening to avoid moisture condensation; then promptly store at −20°C.
• Aliquoting: If supplied as a solid, subdivide into single-use aliquots in a dry, inert atmosphere when feasible. If supplied as solution, aliquot into solvent-compatible vials to minimize freeze–thaw cycles.
• Common solvent: For small-molecule screening compounds, anhydrous DMSO is frequently used to prepare 10–50 mM stocks. Verify solubility and stability before scaling; record exact concentration.
• Stability: Protect from light and moisture. Limit freeze–thaw by using pre-portioned aliquots; thaw on ice and promptly return unused material to −20°C.
• Shelf life: Not specified for this item; refer to CoA/Spec Sheet.

Research Use Note: For research use only.

Structure and Identity

Concise antibacterial small-molecule screening compound supplied for research use in antimicrobial discovery workflows.

• SKU: A1417465
• Product Name: Antibacterial agent 86
• CAS: 2807530-12-5 (item-specific)
• Category: Small molecules and compound libraries (小分子和化合物库)
• 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

• Item-specific structure: Not provided. This item is supplied as a designated library member (“Antibacterial agent 86”) without public structural disclosure in the Product Data.
• 2D/functional group description: Not available from Product Data. If structural details are required (e.g., for cheminformatics or SAR), request the CoA/Spec Sheet under appropriate confidentiality or documentation channels.

Identity handling best practices (general guidance)

• Verify identity by orthogonal methods where needed (e.g., LC–MS, HRMS, 1H NMR) upon receipt, following your lab’s quality procedures.
• For screening libraries, maintain a compound ID mapping file (SKU, CAS, internal ID) to ensure traceability across assays and data systems.

Synthetic Utility

The Product Data describe a finished research compound for antibacterial screening; no structure or functional groups are disclosed, and no synthetic building-block utility is claimed.

General considerations for library members (not item-specific)

• Derivatization: If structure is available through your program, analog design (bioisosteric replacements, heteroatom scans, vector exploration) can support SAR and potency/selectivity optimization.
• Analytical readiness: Establish robust LC–MS/NMR characterization methods to confirm identity of any derivatives or impurities arising during storage or assay preparation.
• Salt/solid form: If the item is a salt or polymorph (not specified), understanding solid-state behavior can aid handling and reproducibility in assays.

As no functional groups or reactivity are provided, there are no item-specific named reactions or synthetic transformations to report.

Target Specificity

No target, enzyme, pathway, or organism specificity is provided in the Product Data for Antibacterial agent 86. Any specificity must be determined experimentally by the end user.

• Target/epitope/clone/isotype: Not applicable; this is not a biological antibody reagent.
• Item-specific MOA: Not specified for this item; refer to CoA/Spec Sheet or generate data in-house.