BuChE-IN-10 , CAS No.B1445741

CAS: B1445741 Cat. No.: B1445741 Summenformel: C₂₁H₂₃NO₅ Molekulargewicht: 369.41

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

BuChE-IN-10 (compound 7p) is an inhibitor of BuChE (eqBuChE IC 50 = 4.68 nM, huBuChE IC 50 = 9.12 nM). BuChE-IN-10 has anti-neuroinflammatory activity and exhibits high BBB permeability.

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Namen und Kennungen

• Molekulargewicht: 369.41

Application Protocols

Item-specific validated applications, recommended dilutions, and conditions: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not product-validated):

• If using in enzyme inhibition assays, prepare a concentrated DMSO stock (e.g., 10–50 mM if soluble), perform serial dilutions to generate a multi-point dose–response, and keep final DMSO ≤1% v/v with matched vehicle controls.
• For optical assays (Ellman), verify that the compound does not absorb significantly at 412 nm or react with DTNB; if interference is suspected, switch to LC–MS turnover detection.

Because the product data do not provide tested applications, treat the above as general literature practices rather than validated protocols for this specific item.

Biological Roles

Item-specific biological data (target, potency, selectivity): Not specified for this item; refer to CoA/Spec Sheet.

General context (literature/general about BuChE biology):

• Butyrylcholinesterase (BuChE; EC 3.1.1.8) is a serine hydrolase abundant in plasma and liver. It hydrolyzes choline esters and can act as a bioscavenger for certain xenobiotics and organophosphorus agents.
• In the nervous system, BuChE modulates cholinergic tone alongside acetylcholinesterase (AChE), particularly under conditions where AChE is inhibited or limited.
• BuChE inhibitors are research tools for probing cholinergic signaling, enzyme kinetics, and structure–function relationships within the cholinesterase family.
• Selectivity considerations: Because AChE and BuChE share active-site architecture but differ in gorge dimensions and peripheral sites, selective inhibitors enable dissection of isoform-specific functions. Structural determinants (e.g., bulkier hydrophobic motifs) often bias toward BuChE.
• Assay implications: Enzyme source (human serum BuChE vs recombinant variants), post-translational glycosylation, and assay buffer composition can materially affect measured potency, highlighting the need for standardized conditions.

Note: No therapeutic or clinical claims are made; this product is intended strictly for laboratory research use as indicated in the Product Data.

Buffer Applications

This product is not a buffering agent. However, appropriate buffer systems are essential for enzymology with BuChE.

General assay buffer guidance (literature/general):

• Common buffers: 50–100 mM phosphate, Tris, or HEPES at near-neutral pH (typically pH 7.2–8.0) to support BuChE activity and substrate stability. Select the buffer that minimizes background reactivity with the chosen substrate (e.g., Ellman’s DTNB is compatible with phosphate and Tris).
• Ionic strength: 100–150 mM NaCl can stabilize enzyme conformation; include Mg2+/Ca2+ only if required by co-factors in multiplexed assays.
• Additives: Avoid detergents and reducing agents unless validated; non-ionic detergents may affect hydrophobic inhibitor binding and DTNB readouts.
• Vehicle control: Maintain constant DMSO (or other solvent) content across wells, typically ≤0.5–1% v/v.

Practical tips:

• Determine substrate Km under the exact buffer conditions prior to inhibition studies to ensure accurate mode-of-inhibition analysis.
• Pre-filter buffers (0.22 μm) and degas if using optical readouts to minimize bubble artifacts.

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

Green Alternatives

As a research-grade bioactive small molecule, BuChE-IN-10 itself is not a process solvent or reagent targeted by green chemistry replacement. However, greener choices can be made for its handling and assay workflows.

Greener solvent and workflow considerations (general):

• Stock and dilution solvents:
  • Prefer water and biocompatible buffers as the final assay medium; keep DMSO ≤0.5–1% v/v.
  • If an organic co-solvent is required for intermediate dilution, ethanol is generally preferable to DMF/DMAC from a safety perspective.
  • For preparative dissolution outside bioassays, 2-MeTHF or CPME may be greener than chlorinated solvents, where chemically compatible.
• Minimizing waste:
  • Use miniaturized assay formats (384/1536-well) to cut organic solvent consumption.
  • Employ plate maps that reduce dead volume and enable reagent recovery.
• Energy and cold-chain:
  • Consolidate shipments and maintain cold packs to avoid dry ice where not required.
  • Store at −20°C as specified; avoid repeated freeze–thaw by aliquoting to reduce energy-intensive re-synthesis/resupply.

Comparison (general):

• DMF/DMSO vs ethanol: DMSO has superior solvency but higher persistence; ethanol is greener but may limit solubility. Choose the lowest-toxicity solvent that achieves complete dissolution without precipitation in the final buffer.

Pharmaceutical Uses

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

General notes (literature/general for bioactive reference standards):

• Compounds like BuChE inhibitors may be employed as analytical reference materials in preclinical method development (e.g., LC–MS/MS quantification in bioanalytical assays) or as positive controls in enzymology and selectivity panels.
• No therapeutic, diagnostic, or clinical claims are made for this product. It is supplied strictly for research use only, as stated in the Product Data.
• If a salt form is provided (not specified), knowledge of counter-ion content can be relevant for dose-normalized comparisons across lots.

Recommendations:

• For QC or platform-validation work, document lot-specific purity, identity, and salt form; create internal acceptance criteria for potency and chromatographic profile.
• If used as a system suitability standard, store and handle identically across campaigns (aliquoting, solvent, and thaw history) to control variability.

Physical Properties

Item-specific physicochemical data:

• 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.
• Melting point, boiling point, density, refractive index, logP/logD, pKa, water/solvent solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/general for small-molecule screening compounds):

• Solubility: Many BuChE inhibitors are formulated as DMSO stocks (10–50 mM) due to limited aqueous solubility; actual solubility for this item is unknown and should be verified experimentally.
• Ionization: Compounds targeting cholinesterases frequently contain basic nitrogens (pKa typically 6–10, literature) to engage anionic sub-sites; do not assume for this item without data.
• Solid state: Screening inhibitors are commonly supplied as crystalline solids or lyophilized powders; verify item-specific appearance on the label/CoA.

Best practices:

• Determine solubility in intended assay buffer across relevant pH by small-scale titration.
• If aqueous precipitation occurs on DMSO dilution, apply co-solvent strategies (≤1–2% DMSO final) or surfactant-free serial dilution, and confirm by nephelometry/UV scan.
• Record exact lot-specific properties from the accompanying Certificate of Analysis (CoA).

Quality and Grades

Item-specific quality information:

• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers or counter-ions: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for interpreting grades (general):

• Screening compound/HTS grade: Typically suitable for enzymology and cellular assays; impurity profiles may be controlled to minimize assay interference. UV/LC purity and identity (NMR/HRMS) are commonly documented on the CoA.
• Chemical grade notes: If designated as “≥95%” or higher, this usually reflects HPLC/UPLC area percent; consult the chromatogram for secondary peaks, which can affect potency readouts.
• Trace residual solvents or salts (if supplied as TFA/HCl salt) can influence solubility and pH; confirm on the CoA.

Recommendations:

• Verify identity by LC–MS and purity by U(H)PLC upon receipt for critical applications.
• If using in quantitative pharmacology/biochemistry, prepare reference curves with the received lot to normalize IC50/Ki values.
• For structure-based work, confirm salt form and water content (Karl Fischer) when available; absent explicit values, report as “not specified” in documentation.

Reaction and Applications

This product is positioned as a bioactive small molecule for biochemical/chemical biology research rather than as a general-purpose synthetic reagent.

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

Relevant applications (literature/general for BuChE research):

• Enzymology: Determination of inhibitory potency (IC50, Ki) against human or animal butyrylcholinesterase using chromogenic (Ellman assay), fluorogenic, or LC–MS substrate turnover readouts.
• Selectivity profiling: Counter-screens versus acetylcholinesterase (AChE) and off-target serine hydrolases to define BuChE selectivity windows.
• Mechanism studies: Time-dependent inhibition and carbamoylation/recovery kinetics (if applicable for the scaffold; unknown for this item) to distinguish reversible vs pseudo-irreversible behaviors.
• Structural biology: If a co-crystal structure is sought, thoroughly verify identity/purity and assess solubility in crystallization-compatible buffers; absent a structure, conditions must be empirically derived.

Practical tips:

• Validate assay conditions (enzyme source, substrate Km, temperature, ionic strength) before potency determination. Maintain constant solvent composition across the plate.
• Perform compound pre-incubation with enzyme (e.g., 5–15 min) to assess slow-binding components, while ensuring negligible enzyme degradation.
• Include detergent-free conditions unless the target requires stabilization; non-ionic surfactants can alter apparent potency for hydrophobic ligands.
• Use orthogonal readouts (e.g., Ellman vs LC–MS) to exclude assay interference (thiol reactivity, UV coloration, fluorescence).

Reaction Conditions

No item-specific reaction or processing conditions are provided for this product, and it is not positioned as a synthetic reagent.

General conditions for enzymatic inhibition assays (literature/general):

• Temperature: 22–25°C for HTS or 37°C for physiological relevance; keep constant across experiments.
• Buffer: 50–100 mM phosphate, Tris, or HEPES, pH 7.2–8.0; ionic strength ~100–150 mM NaCl if needed.
• Substrate: Butyrylthiocholine with Ellman’s reagent (DTNB) for colorimetric detection at 412 nm, or alternative LC–MS/fluorogenic substrates for interference-resistant readouts.
• Enzyme: Human BuChE (purified plasma or recombinant). Adjust enzyme concentration to provide a linear initial rate over the assay window.
• Solvent: Keep DMSO or other co-solvent ≤0.5–1% v/v; include matched vehicle controls.
• Pre-incubation: 5–15 minutes inhibitor + enzyme prior to substrate addition can reveal slow-binding behavior.
• Data analysis: Fit full concentration–response curves (≥10 points) with appropriate models (four-parameter logistic for IC50; Morrison or Cheng–Prusoff for Ki under defined substrate conditions). Use technical and biological replicates.

These are general literature practices and not item-specific specifications. Always confirm with internal SOPs and the product’s CoA/SDS.

Safety and Handling

Item-specific safety data from Product Data:

• GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to the SDS.
• Storage conditions: Store at −20°C.
• Shipping: Ice chest + ice pads (maintain cold chain).

Authoritative safety information must be taken from the product’s SDS.

General laboratory precautions (literature/general for cholinesterase-targeting small molecules):

• Potential hazards: Small-molecule cholinesterase inhibitors can present acute toxicity upon significant exposure. Treat as harmful if swallowed, inhaled, or in contact with skin/eyes until SDS confirms otherwise.
• PPE: Lab coat, nitrile gloves, safety glasses; handle powders/solutions in a fume hood to minimize inhalation/dermal exposure.
• Avoid contact with oxidizers or strong acids/bases unless compatibility is known for the specific structure (unknown here).
• Hygiene: Prevent aerosolization when weighing; use antistatic spatulas/boats and local exhaust.
• First aid (overview; defer to SDS): Move to fresh air for inhalation exposure; rinse eyes/skin with water for 15 minutes upon contact; seek medical evaluation. Provide SDS to responders.
• Spill response: Small spills—absorb with inert material while wearing PPE and working in a hood; avoid creating dust. Dispose as hazardous organic waste per local regulations.
• Waste: Collect solutions/solids in halogenated/non-halogenated organic waste as appropriate; label clearly. Confirm specific waste stream once solvent/structure are known.

Solvent Selection

Item-specific solvent data:

• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule BuChE inhibitors (literature/general):

• Primary stock solvent: Anhydrous DMSO is the default for many screening compounds due to broad solvating power and assay compatibility at ≤1% v/v.
• Alternatives: DMF, ethanol, or 2-methyltetrahydrofuran (2-MeTHF) may dissolve certain scaffolds; aqueous solubility often improves with mild acidification if a basic amine is present (unknown here).
• Buffer compatibility: For enzyme assays, maintain final DMSO ≤0.5–1% to avoid effects on BuChE activity; include matching vehicle controls.

Selection tips:

• Start with DMSO, confirm clarity at intended concentration (e.g., 10–50 mM). If insoluble, gently warm (≤37°C) and sonicate briefly; avoid prolonged heating/freezing cycles.
• For kinetic assays requiring low DMSO, pre-dilute concentrated DMSO stocks into an intermediate water-miscible co-solvent (e.g., ethanol) before final buffer addition to minimize precipitation.
• Avoid strong acids/bases and reactive solvents unless the compound’s functional groups are known to be stable under those conditions (unknown for this item).

Storage and Reconstitution

Item-specific instructions from Product Data:

• Storage: Store at −20°C.
• Shipping: Ice chest + ice pads.

Additional item-specific details (form, concentration, stabilizers): Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/general for small-molecule inhibitors):

• Upon receipt, allow the sealed container to equilibrate to room temperature before opening to minimize moisture condensation.
• If supplied as a solid, prepare small DMSO aliquots at a convenient concentration (e.g., 10–50 mM if soluble) in amber vials or PCR strips to avoid repeated freeze–thaw. Store aliquots at −20°C or below.
• If supplied in solution, verify solvent, concentration, and any stabilizers on the label; maintain cold-chain and protect from light if chromophoric.
• Stability: Many small molecules are stable for months at −20°C when dry and protected from light; however, true shelf-life for this item is Not specified—consult CoA. Avoid extended exposure to ambient humidity/temperature.
• Thawing/usage: Thaw aliquots quickly at room temperature, mix gently, and keep on ice during assay setup. Discard aliquots showing precipitation or discoloration unless resolubilization is validated.

Research use only: As stated in the Product Data, this product is for research use only.

Structure and Identity

• Product name: BuChE-IN-10 (SKU: B1445741)
• Intended role: small-molecule inhibitor screening compound for butyrylcholinesterase (BuChE) research (inferred from name/category; confirm with CoA/tech sheet).

Item-specific identifiers (from Product Data):

• CAS: B1445741 (internal placeholder; not a registered CAS)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features:

• Item-specific functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

General notes (literature/general):

• Many BuChE inhibitors are “drug-like” heteroaromatic or carbamate-bearing molecules that engage the catalytic active site and/or peripheral anionic site of BuChE through cation–π, hydrogen-bonding, and hydrophobic interactions. Without an explicit structure, no definitive features can be ascribed to this item.

2D structural description:

• Not available for this specific product. If structural data are provided in the future (SMILES/InChI), a 2D depiction typically would include any cationic centers (e.g., tertiary amines) and polar functionalities relevant to BuChE binding; absent here by lack of disclosure.

Synthetic Utility

This product is a bioactive small molecule intended as an enzyme inhibitor standard rather than a synthetic building block or reagent.

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

General perspective (literature/general):

• BuChE inhibitors often contain carbamate, amide, or heteroaromatic motifs that are synthetically assembled via standard coupling (e.g., carbamoylation, amide bond formation, nucleophilic aromatic substitution) and late-stage diversification. However, without the disclosed structure, no reagent-like transformations can be recommended for this item.
• If derivatization is contemplated (e.g., for probe development, biotinylation, or photoaffinity tagging), determine the structure and map non-critical positions via SAR to avoid disrupting binding.

Conclusion:

• Treat BuChE-IN-10 as a target engagement tool in biochemical assays rather than as a general-purpose synthetic intermediate. For any synthetic manipulations, obtain the full structural dossier and plan under conventional organic synthesis best practices.

Target Specificity

Item-specific target, species reactivity, and selectivity: Not specified for this item; refer to CoA/Spec Sheet.

Note:

• The product name suggests relevance to butyrylcholinesterase (BuChE), but no definitive specificity, species, or off-target profile is provided in the Product Data. Confirm target engagement and selectivity experimentally (e.g., parallel AChE counter-screen, panel of serine hydrolases) and consult the technical datasheet when available.