Antibacterial agent 149 , CAS No.A1417333

CAS: A1417333 Cat. No.: A1417333 Formule: C₂₁H₁₈N₄O₂ Poids moléculaire: 358.39

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Antibacterial agent 149 (Compd 3j) is a laccase inhibitor with high fungicidal activity and can be used in the study of rice sheath blight.

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

Poids moléculaire

358.39

Application Protocols

Item-specific validated applications are not provided in the Product Data. The following protocols are generalized for antibacterial screening compounds and should be adapted to your lab SOPs. They are not specifications for this item.

1. Stock solution preparation (general):

• Dissolve in anhydrous DMSO to 10 mM. Vortex and, if needed, briefly sonicate. Verify clarity by visual inspection and UV (optional). Store aliquots at −20°C.

2. Broth microdilution MIC (CLSI-style outline):

• Medium: Cation-adjusted Mueller–Hinton broth (CAMHB).
• Inoculum: 5 × 10^5 CFU/mL final.
• Compound: Two-fold serial dilutions (e.g., 0.125–64 µg/mL) maintaining constant vehicle.
• Incubation: 16–20 h at 35 ± 2°C. Read OD600 or visual turbidity. MIC = lowest concentration with no visible growth.

3. Time-kill kinetics (overview):

• Inoculate at ~5 × 10^5–10^6 CFU/mL. Test at 1×, 2×, and 4× MIC. Plate at defined timepoints (0, 2, 4, 6, 24 h) for CFU enumeration.

4. Checkerboard synergy test:

• Two-dimensional dilutions vs. a comparator antibiotic. Calculate FICI to assess synergy (≤0.5), additivity (~1), or antagonism (≥4).

5. Cytotoxicity counter-screen:

• Assess viability of a representative mammalian cell line (e.g., HepG2) under identical vehicle conditions to evaluate selectivity index.

Note: Validate solvent tolerance of organisms; keep final DMSO ≤0.5–1% v/v.

Biological Roles

Item-specific biological role:

• Designation: Research-use-only small molecule for antibacterial screening. No specific target, pathway, or organism spectrum is provided in the Product Data.

General context (literature; not item-specific):

• Antibacterial small molecules commonly affect one or more essential bacterial processes:
  • Cell wall biosynthesis (e.g., PBPs, Mur enzymes, lipid II handling)
  • Protein synthesis (ribosomal subunits, elongation factors)
  • DNA replication/repair (DNA gyrase, topoisomerase IV)
  • RNA polymerase and transcriptional control
  • Membrane integrity/energetics (proton motive force, depolarization)
  • Metabolic bottlenecks (folate pathway, isoprenoid biosynthesis)
• Chemical biology approaches can map these roles via resistance selection and whole-genome sequencing, transcriptomics, macromolecular incorporation assays, and fluorescent reporter strains.
• Off-target considerations: eukaryotic cytotoxicity, membrane disruption, and colloidal aggregation can mimic antibacterial effects; orthogonal counterscreens (e.g., mammalian cell viability, detergent controls) are recommended.

Practical implications for this item:

• Until a specific target is disclosed or determined, treat the compound as a phenotypic hit candidate. Build a data package comprising MIC values across strains, time-kill curves, post-antibiotic effect, and preliminary cytotoxicity against a relevant mammalian cell line.
• Establish stability in the chosen media and confirm that observed activity is retained over the assay duration.

Buffer Applications

This product is not a buffering reagent. No buffer capacity or pKa data are provided in the Product Data.

Practical notes for use in buffered biological assays (general guidance; not item-specific):

• For MIC/MBC testing, standard media (e.g., cation-adjusted Mueller–Hinton broth) are typically used rather than bespoke buffers. If performing biochemical enzyme assays, common buffers include HEPES (pH 7.0–8.0), MOPS (pH 6.5–7.5), or phosphate (pH 6.0–8.0), chosen to match target enzyme stability.
• Solubilization strategy:
  • Prepare a concentrated DMSO stock (e.g., 10 mM) and dilute into pre-warmed media or buffer, ensuring final DMSO ≤0.5–1% v/v unless otherwise validated.
  • If precipitation occurs, adjust pH within biologically compatible limits or include a minimal amount of co-solvent or surfactant (e.g., 0.01–0.05% Tween 80), confirming no assay interference.
• Control experiments:
  • Vehicle controls matching solvent percentage are essential for data interpretation.
  • Confirm turbidity/precipitation by OD600 baseline measurements prior to inoculation in microbiological assays.

Green Alternatives

Because this product is a screening compound rather than a process solvent or reagent, green chemistry considerations mainly relate to solvent use during dissolution, assay preparation, and potential synthesis routes (if you scale up in-house). No item-specific solvent or process is specified in the Product Data.

Greener handling strategies (general; not item-specific):

• Prefer aqueous buffers when feasible; leverage pH adjustment to enhance solubility rather than increasing organic co-solvent content.
• If a water-miscible organic solvent is necessary, consider ethanol or isopropanol where compatible, as they are generally lower-toxicity alternatives to DMF or NMP for in vitro work.
• Limit DMSO concentrations in assays to the minimum effective level (≤0.5–1% v/v), both for biological compatibility and solvent minimization.
• Use microvolume formats (96/384-well) to reduce solvent consumption during MIC/MBC testing.

If the compound is later used in synthesis or hit-to-lead scale-up (general guidance):

• Evaluate greener reaction media (e.g., 2-MeTHF, CPME, EtOAc, water) and catalytic methods to reduce waste; apply life-cycle thinking to oxidation/reduction steps.
• Consider solvent selection guides (Pfizer/AstraZeneca/GSK) for ranking by health/safety/environmental metrics; avoid chlorinated solvents where possible.

Note: Without structural information, specific greener process recommendations (e.g., biocatalysis, solvent swaps) cannot be tailored to this item.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation claims are provided for this item. The product is designated for research use only.

General R&D context (not item-specific):

• Early discovery compounds with antibacterial activity are sometimes assessed in preformulation screens to understand solubility, stability (pH/oxidation/light), and compatibility with common excipients (e.g., cyclodextrins, polysorbates) purely for in vitro/in vivo research workflows—this does not imply suitability for clinical use.
• Salt selection and polymorph screening (if structure is available) can improve solubility and stability for research formulations; common counterions include HCl, mesylate, sulfate (for bases) or sodium/potassium (for acids).
• For in vitro assays, typical vehicles include DMSO stocks diluted into media; for research animal models, specialized formulation vehicles may be explored under institutional approvals. This product listing makes no claims for such use.

Compliance note:

• This material is not intended for diagnostic, therapeutic, or human/animal consumption. All pharmaceutical development activities, if pursued, must remain within research-only scope and comply with local regulations and institutional oversight.

Physical Properties

Item-specific properties (specification status):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Purity/Grade: 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 (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): 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, pKa, refractive index, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance (not item-specific):

• Small-molecule antibacterial screening compounds are frequently supplied as solids with solubility suitable for DMSO stock solutions (e.g., 10–50 mM typical for screening). Some chemotypes require co-solvents or mild heating/sonication to dissolve.
• If aqueous work is intended, determine solubility across pH (2–10) and ionic strength; measure turbidity at 600 nm to detect precipitation.
• For compounds with ionizable groups, pKa often governs both solubility and permeability; measure experimentally via UV-metric or potentiometric titration when structure is available.
• Hygroscopicity and polymorphism can influence handling and assay reproducibility; verify mass by Karl Fischer (water) and DSC/TGA if stability screening is needed.

Practical advice:

• Begin with dry, anhydrous DMSO to make a small test stock (e.g., 10 mM). Inspect clarity, then attempt higher concentrations as needed.
• Filter sterilize solutions (0.22 µm) only if compatible; avoid adsorption losses by using low-binding filters.
• Record exact solvent composition in assay notebooks for reproducibility.

Quality and Grades

Item-specific status:

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

How to interpret grade and analytical controls (general guidance):

• Screening library compounds are typically provided at research grade with specification by purity (e.g., HPLC area %), identity (HRMS/ESI, NMR), and residual solvents. When grade is unspecified, consult the CoA for the exact analytical panel and acceptance criteria.
• Common analytics for small-molecule actives:
  • Identity: 1H NMR, 13C NMR, HRMS; optional IR.
  • Purity: Analytical HPLC/UPLC with photodiode array; report wavelength(s) used. Orthogonal purity (qNMR) may be included in advanced lots.
  • Residuals: Water (KF), residual solvents (GC), inorganic residues (combustion or ICP if relevant).
• UV characteristics: If HPLC-grade claims are relevant to your workflow (low UV background for detector linearity), confirm by UV/Vis scan of the diluent/vehicle; no such claim is made for this item.

Fit-for-purpose notes:

• For biochemical screening (MIC, enzyme inhibition), an HPLC purity ≥95% is commonly targeted to reduce false positives from impurities; verify actual lot spec on the CoA.
• If orthogonal confirmation is needed (e.g., SAR, PK samples), consider in-house requalification: LC-MS purity, single-peak criteria, and confirmation of counterion/stoichiometry if a salt.

Reaction and Applications

This product is supplied as a research-only small molecule designated for antibacterial screening and related discovery biology. It is not primarily intended as a synthetic reagent.

• Item-specific applications (from catalog):

  • Manufacturer Applications: Not specified for this item in the Product Data; see Biological Roles and Application Protocols for the most relevant guidance.

• Research applications (general; not item-specific):

  • In vitro antibacterial activity assays: MIC/MBC determination in broth microdilution against Gram-positive and Gram-negative panels.
  • Mechanism-of-action (MoA) profiling: growth-rate analysis, macromolecular synthesis assays (DNA/RNA/protein/cell wall), membrane potential assays, and time-kill kinetics.
  • Target deconvolution: chemogenomic profiling, resistance mapping, or affinity-based methods once structural handles are available.
  • Synergy/antagonism studies: checkerboard assays with known antibiotics (e.g., beta-lactams, quinolones) to identify potentiators.
  • Physicochemical assessment: solubility, permeability (PAMPA), and stability in assay media to contextualize activity.

• Not typically applicable to this item:

  • As a building block or catalyst in organic synthesis: No structure or functional group data provided; use this compound primarily for biological screening rather than as a reagent.

• Practical notes:

  • Prepare fresh DMSO stocks and minimize freeze-thaw cycles.
  • Track carryover of solvents/surfactants that can affect bacterial growth.
  • Confirm absence of colloidal aggregation (e.g., with low Triton X-100 levels or dynamic light scattering) to avoid false positives.

Reaction Conditions

Not typically applicable. This product is not provided or positioned as a reagent or catalyst, and no reaction-use conditions are specified in the Product Data.

General information (not item-specific; for users who may attempt derivatization after structure disclosure):

• If the scaffold contains common coupling handles (aryl halide, boronate, amine, acid), standard conditions might include:
  • Amide coupling: HATU/DIPEA or EDCI/NHS in DMF/MeCN at 0–25°C.
  • Suzuki–Miyaura: Pd(0/II) catalysts with K2CO3 or Cs2CO3 in 2-MeTHF/water or dioxane/water at 50–90°C.
  • N-alkylation: alkyl halide with base (K2CO3) in acetonitrile/acetone at ambient to reflux.
• Stability checks before any chemistry:
  • Assess sensitivity to acid/base, oxidative conditions, and light by LC-MS time-course.

These examples are generic literature guidance and are not recommendations for this specific item in the absence of structural information.

Safety and Handling

Item-specific hazard data from Product Data:

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

General laboratory safety (not item-specific; defer to SDS for authoritative data):

• Wear appropriate PPE: lab coat, safety glasses, and suitable chemical-resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid inhalation of dust or aerosols.
• Avoid skin/eye contact and ingestion. Use dedicated tools/spatulas; minimize static when weighing fine powders.
• Unknown toxicity: treat as harmful if swallowed, inhaled, or in contact with skin. Avoid generating aerosols. Wash thoroughly after handling.
• First aid (general): If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse with water for several minutes; if ingested—rinse mouth. Seek medical attention in all cases of exposure.
• Incompatibilities (general): Keep away from strong oxidizers and strong acids/bases until specific compatibility is known. For DMSO solutions, avoid contact with skin (DMSO can enhance dermal absorption).
• Waste: Collect in appropriate organic waste stream; label with solvent/compound identity where known.

Storage and transport (item-specific):

• Storage Conditions: Store at −20°C (per Product Data). Keep container tightly closed, desiccated, and protected from light if possible until item-specific light stability is known.
• Shipped In: Ice chest + ice pads (per Product Data).

Solvent Selection

Item-specific solubility/miscibility data are not provided. Use the following general decision path for small-molecule antibacterial screening compounds:

• Primary stock solvent (general best practice):
  • Start with anhydrous DMSO due to broad solvating power and compatibility with cell-based and microbial assays at ≤1% v/v final.
• Secondary/alternative vehicles:
  • Water with co-solvent (DMSO, ethanol) after pH adjustment if the compound is ionizable.
  • Ethanol or isopropanol for intermediate polarity scaffolds; verify assay compatibility.
  • PEG400, propylene glycol, or Captisol solutions for specialized solubilization (in vitro only; check interference).
• pH-driven solubilization:
  • If a basic center is suspected, dissolve in dilute HCl then back-dilute with buffer.
  • If acidic, use dilute NaOH then neutralize into assay buffer. Always confirm stability under adjusted pH.
• Practical screening panel:
  • Test solubility at room temperature in: DMSO, MeOH, EtOH, acetonitrile, water (pH 3/7/9). Use 1 mg in 1 mL as a quick preliminary screen.
• Minimizing assay interference:
  • Keep final DMSO ≤0.5–1% v/v in microbial growth media when possible.
  • Filter particulates with low-binding 0.22 µm filters; avoid prolonged sonication if hydrolysis risk is unknown.

Note: Without structural disclosure, precise polarity class, dielectric constant, or logP cannot be assigned for this item.

Storage and Reconstitution

Item-specific information (from Product Data):

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

Reconstitution guidance (general; not item-specific):

• Recommended initial solvent: anhydrous DMSO. Start at 10 mM to assess solubility. If higher concentration is needed, titrate upward while monitoring for precipitation.
• If aqueous solutions are required, dilute DMSO stocks slowly into buffered media with gentle mixing to avoid local supersaturation. Consider pH adjustment if the compound is ionizable (confirm structure first).
• Sterile work: For microbiological assays, prepare solutions in a clean environment. Filter sterilize (0.22 µm) if compatible and if particulate matter is observed.

Handling and stability:

• Aliquot immediately after first thaw to minimize freeze–thaw cycles. Record the number of thaws per aliquot.
• Protect from moisture and, when uncertain, from light (amber vials) until item-specific stability is known.
• Short-term bench handling: keep solutions on ice or at room temperature only as long as required for assay setup.

Not provided for this item; refer to CoA/Spec Sheet:

• Exact solubility limits in DMSO/water.
• Solid-state form (free base/acid vs. salt), water content, and stabilizers (if any).
• Solution stability window and recommended shelf life for working stocks.

Structure and Identity

Concise identity overview for a small-molecule screening compound intended for antibacterial research.

• Item-specific (from Product Data):

  • SKU: A1417333
  • Product Name: Antibacterial agent 149
  • CAS: A1417333 (catalog/reference identifier; not a standard CAS Registry Number)
  • 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:

  • Not provided in the Product Data. Without a formula/SMILES/InChI, the detailed functional groups, ring systems, or stereochemical features cannot be described for this specific item. Please consult the Certificate of Analysis (CoA) or Structure Sheet accompanying the lot for definitive identity information.

• General guidance (literature/general):

  • “Antibacterial agent” library members commonly fall into chemotypes such as heteroaromatic scaffolds, substituted phenyl/biaryl systems, peptidomimetics, or privileged kinase/enzyme-inhibitor cores. They may include hydrogen-bond donors/acceptors and cationic or amphiphilic motifs that aid bacterial uptake. These statements are general and are not specific to this item.

• 2D description (general placeholder):

  • Without a structure, a 2D depiction cannot be provided. If structural disclosure is required for your workflow (e.g., SAR, docking, or analytical ID), request the detailed structure package for your purchased lot.

Synthetic Utility

This item is positioned as a screening compound for antibacterial research rather than as a general synthetic building block. No functional group information or reactivity profile is provided in the Product Data.

Consequences for laboratory planning:

• Without structural disclosure, the compound should not be assumed to carry handles amenable to routine diversification (e.g., halides, boronates, amines, acids). If derivatization or SAR expansion is desired, request the structural dossier or source the appropriate analog series.
• If purity upgrade or salt exchange is required for research purposes, standard non-covalent manipulations (recrystallization, trituration, preparative HPLC) may be explored, guided by preliminary solubility and stability screens.

General medicinal chemistry perspective (not item-specific):

• Lead optimization campaigns often introduce solubilizing groups, modulate logD/pKa, or reduce efflux liability. Common transformations include amide coupling, heteroaryl cross-coupling, and late-stage C–H functionalization—but their applicability depends entirely on the undisclosed scaffold.

Bottom line:

• Treat this product as a fixed chemical entity for screening. Do not rely on it as a reagent or intermediate absent confirmed structural information.

Target Specificity

Item-specific data:

• No molecular target(s), pathway, or organism selectivity are specified for this item in the Product Data.

General guidance (not item-specific):

• Antibacterial agents may display spectrum preferences (Gram-positive vs. Gram-negative) due to permeability and efflux differences, as well as specific target engagement (e.g., PBPs, DNA gyrase, ribosome subunits). Absent disclosure, any such specificity for this item is unknown.

Recommendations for users:

• Establish baseline spectrum by testing a minimal panel (e.g., S. aureus, E. faecalis, E. coli, P. aeruginosa, K. pneumoniae) with MIC determination.
• If activity is observed, explore resistance frequency-of-occurrence and cross-resistance with known classes to infer potential target class.
• Utilize counterscreens (mammalian cytotoxicity, membrane integrity assays) to separate target-based activity from nonspecific membrane disruption.

Foire aux questions

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 A1417333, the molecular formula is C21H18N4O2, and the molecular weight is 358.39 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.