BChE-IN-15 , CAS No.B1445230

CAS: B1445230 Cat. No.: B1445230 Fórmula: C₂₂H₃₃N₃O₂ Peso molecular: 371.52

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BChE-IN-15 (Compound 6) is a pseudo-irreversible and covalent BChE inhibitor with an IC 50 of 1.76 nM against hBChE.

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

371.52

Application Protocols

No item-specific validated protocols are provided. The following is a generic, literature-style microplate assay outline for BChE inhibition (for method development only):

Ellman BChE inhibition assay (example; not validated for this item)

• Prepare enzyme in phosphate buffer (e.g., 50 mM, pH 7.4–7.8) containing 0.1 M NaCl. Keep on ice.
• Prepare 10–50 mM inhibitor stock in DMSO. Serially dilute in buffer to achieve desired concentrations; keep final DMSO constant across wells (≤0.5–1% v/v, literature practice).
• Add to wells: buffer + enzyme; preincubate with inhibitor for 5–15 min at 25–30°C if time-dependent effects are suspected.
• Initiate reaction with butyrylthiocholine (near Km) and DTNB (e.g., 0.2–0.5 mM, literature); monitor A412 over time.
• Include controls: no-inhibitor (vehicle), no-enzyme (background), and positive-control inhibitor (if available).
• Analyze initial rates to determine % inhibition and fit to obtain IC50; for Ki/mode-of-inhibition, vary substrate concentration and perform global fitting.

Adjust concentrations and conditions empirically based on your enzyme source and instrument performance.

Biological Roles

General background on the biological system targeted by this screening compound (not item-specific):

• Butyrylcholinesterase (BChE; EC 3.1.1.8) is a serine hydrolase that hydrolyzes esters of choline, including butyrylthiocholine and, to a lesser extent, acetylthiocholine. It is abundant in plasma and tissues and can act as a bioscavenger for various esters.
• Active site architecture: Catalytic Ser–His–Glu triad within a deep gorge lined by aromatic residues; structural differences vs acetylcholinesterase (AChE) can influence inhibitor selectivity.
• Inhibition modalities: Reversible (e.g., competitive binding in the active site or peripheral anionic site) and pseudo-irreversible (e.g., carbamylation of the catalytic serine). Distinguish mechanism by time-dependence and reactivation kinetics (literature practice).
• Assay considerations: Ionic strength, buffer pH (commonly near neutral), and solvent percentage can markedly impact enzyme kinetics and apparent inhibitor potency.

Note: The compound-specific target profile, potency, and selectivity are not provided here; consult your internal testing or the CoA/Spec Sheet if available.

Buffer Applications

This product is not a buffer reagent. However, BChE inhibition assays typically employ standard biochemical buffers (general, literature guidance):

• Phosphate buffer (50–100 mM, pH 7.4–8.0, literature): Commonly used with Ellman’s reagent (DTNB) and thiocholine substrates; supports stable baseline and enzyme activity.
• Tris-HCl buffer (50 mM, pH 7.5–8.0, literature): Also suitable; monitor potential Tris interactions with certain inhibitors.
• Additives: 0.01%–0.05% non-ionic detergent can mitigate aggregation artifacts; 0.1–1 mM EDTA may be used to chelate adventitious metals if compatible (verify no effect on activity).

Preparation tips (general)

• Maintain constant DMSO percentage across all wells. Degas buffers gently if using high-throughput optical assays to reduce bubble artifacts.
• Filter (0.22 µm) and equilibrate buffers to assay temperature (e.g., 25–37°C, per protocol) before use.

Item-specific buffer compatibility is not provided; optimize empirically for your system.

Green Alternatives

Without item-specific synthesis/solubility data, green guidance focuses on assay and handling practices.

• Minimize high-hazard solvents: Prefer aqueous assay buffers and keep organic co-solvents (DMSO, acetonitrile) at the lowest practicable final concentration consistent with solubility.
• Waste reduction: Prepare concentrated DMSO stocks and aliquot to reduce freeze–thaw cycles and material loss. Use microvolumes to limit solvent waste in HTS.
• Greener co-solvents (contextual): When compatible with enzyme activity, consider lower-toxicity options such as ethanol or propylene glycol at low percentages; verify no impact on BChE kinetics (literature caution: many enzymes are solvent-sensitive).
• Energy-efficient storage: Consolidate samples in shared ultra-low-temperature storage; maintain proper inventory to avoid unnecessary cold-chain shipments.

Trade-offs (general)

• DMSO offers broad solubility but is not benign; ethanol is greener but can perturb protein structure/activity at lower percentages. Always benchmark enzyme performance with your solvent system.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item.

• This product is supplied strictly for research use only. It is intended as a small-molecule tool compound for in vitro/in cellulo studies of butyrylcholinesterase activity and inhibitor screening.
• Typical discovery workflows where such materials are used include: hit validation, SAR exploration, mechanistic enzymology, and selectivity panels (e.g., BChE vs AChE).
• For any bioanalytical method development (e.g., LC–MS/MS quantitation), the compound may serve as a reference standard if accompanied by suitable identity/purity documentation (CoA/Spec Sheet). Item-specific qualification is required by the end user.

No therapeutic claims are made or implied. Not for human or veterinary use.

Physical Properties

Item-specific physicochemical data are not supplied in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
• Density/Refractive Index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP / pKa: Not specified for this item; refer to CoA/Spec Sheet.

General handling expectations (literature/generic for small-molecule inhibitors)

• Many BChE inhibitors are organic solids or low-melting solids, often stored as powders and dissolved in DMSO to prepare stock solutions (e.g., 10–50 mM, literature practice) before dilution into aqueous assay buffers.
• Actual solubility and stability can vary widely by chemotype (carbamates, ureas, amides, heteroaromatics, etc.). Always verify solubility, stability, and non-specific binding in your own system.

Quality and Grades

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

What to expect for a screening compound (general guidance)

• Screening compounds are typically provided with lot-specific CoA including identity (LC–MS/HRMS), purity by HPLC/UPLC, and occasionally NMR confirmation. Spectral data and chromatograms are recommended for internal QC.
• If UV-based enzyme assays are planned, low levels of chromophoric impurities are desirable to minimize baseline drift and interference.
• For structure-activity relationship (SAR) work, ensure you track lot numbers and purity to correlate biological readouts accurately.

Stabilizers/inhibitors

• Stabilizer content: Not specified for this item; refer to CoA/Spec Sheet. If any stabilizers are used, confirm their compatibility with your assay (some antioxidants or bases can affect enzyme kinetics).

Regulatory/traceability

• Provided strictly for research use only; not for human or veterinary use, clinical diagnostics, or food/cosmetic applications.

Reaction and Applications

This material is supplied for biochemical/chemical biology applications rather than for use as a synthetic reagent.

Representative research applications (general BChE inhibitor work)

• Enzyme inhibition assays: Determine IC50/Ki values against purified butyrylcholinesterase using colorimetric (e.g., Ellman’s DTNB), fluorimetric, or coupled assays. Include counterscreens against acetylcholinesterase (AChE) to assess selectivity.
• Kinetic mechanism studies: Time-dependent inhibition (reversible vs pseudo-irreversible) can be evaluated via progress curves, dilution-chase, and reactivation tests.
• Mode-of-inhibition profiling: Competitive, noncompetitive, mixed-mode analyses using Lineweaver–Burk or global fitting to Michaelis–Menten models.
• Stability/carryover assessments: Check for compound aggregation (use low detergent), redox activity (control with reducing agents if compatible), and assay interference (inner-filter effects in optical readouts).

Practical tips (general)

• Validate compound solubility at highest test concentration. Preclear samples (brief centrifugation) to remove particulates.
• Maintain consistent DMSO percentage across wells/conditions; include vehicle controls.
• Consider counterscreens for assay interference (e.g., DTNB reduction, thiol reactivity) and orthogonal readouts (e.g., LC–MS product quantification) if needed.

Reaction Conditions

Not applicable as a synthetic reagent. For users developing biochemical assays, typical BChE inhibition assay conditions are provided as general literature guidance (not item-specific):

• Temperature: 25–30°C for kinetic measurements; physiological temperatures (37°C) are also used depending on the objective.
• pH: Near neutral to slightly basic, commonly pH 7.4–8.0.
• Substrate: Butyrylthiocholine (BTC) or acetylthiocholine (ATC) for selectivity checks; concentration near the substrate’s Km to enable accurate mode-of-inhibition analysis.
• Detection: Ellman’s reagent (DTNB, 5,5′-dithiobis-(2-nitrobenzoic acid)) for colorimetric readout at ~412 nm (literature); alternative fluorogenic substrates may be used.
• DMSO tolerance: Keep constant and as low as feasible (often ≤0.5–1% v/v in the final well, literature practice) to minimize enzyme perturbation.

These conditions are examples from literature practice and should be optimized for your specific enzyme source and plate reader configuration.

Safety and Handling

• GHS Classification / Signal Word / Pictograms / H-Statements: Not specified for this item; refer to SDS for authoritative safety information.
• Intended use: For research use only.

General laboratory precautions (non-item-specific)

• Handle in a chemical fume hood with appropriate PPE: lab coat, nitrile gloves, safety glasses.
• Avoid inhalation of dust/aerosols and prevent skin/eye contact. Wash thoroughly after handling.
• Many small-molecule inhibitors may present hazards such as acute toxicity, skin/eye irritation, or organ toxicity upon prolonged exposure (SDS will provide specifics).
• Keep away from oxidizers and strong acids/bases unless compatibility is confirmed.
• If using DMSO stocks, remember DMSO can enhance dermal absorption—avoid skin contact with solutions.

First-aid overview (consult SDS; general guidance)

• Inhalation: Move to fresh air; seek medical attention if symptoms persist.
• Skin contact: Remove contaminated clothing, wash with soap and water.
• Eye contact: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical advice.

Spill/accidental release

• Avoid dust formation; absorb solutions with inert material; dispose of waste per institutional and regulatory guidelines.

Solvent Selection

Item-specific solubility data are not provided. The following guidance reflects common practice for small-molecule screening compounds targeting BChE.

• Primary stock solvent (general): DMSO is commonly used due to broad solubilizing power and compatibility with enzyme assays at low final percentages (≤0.5% v/v, literature practice). Confirm your assay’s DMSO tolerance.
• Aqueous compatibility: After stock preparation in DMSO, dilute into phosphate or Tris buffers containing modest ionic strength (e.g., 50–100 mM salts) to reduce nonspecific binding; include a small amount of non-ionic surfactant (e.g., 0.01% Tween 20) if precipitation is observed (assay-dependent; verify no enzyme interference).
• Alternative co-solvents (general): Ethanol or acetonitrile can be used at low final percentages in some assays. Confirm BChE activity is unaffected by the chosen co-solvent.

Comparison (literature/generic)

• DMSO: highest solvency; may enhance dermal absorption; typically tolerated up to 0.5–1% in many enzyme assays.
• Ethanol: good miscibility, but may alter enzyme activity at lower percentages than DMSO.
• Acetonitrile: strong solvent but can denature proteins; keep final % very low if used.

Storage and Reconstitution

• Storage Conditions (item-specific): Store at -20°C.
• Shipped In (item-specific): Ice chest + ice pads (cold chain).
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule screening compounds (not item-specific)

• Upon receipt, allow the sealed container to equilibrate to room temperature before opening to minimize condensation. Work quickly to avoid moisture uptake.
• Prepare concentrated stocks in anhydrous DMSO (common practice), filter if needed (PTFE, 0.2 µm) to remove particulates.
• Aliquot stocks into single-use vials or plate wells to avoid repeated freeze–thaw; store aliquots at -20°C or colder as appropriate.
• Protect from light if the structure suggests photolability; item-specific light sensitivity is not provided.
• Thaw on ice or at room temperature; vortex to ensure homogeneity. Inspect for precipitation prior to use; warm gently or sonicate briefly if necessary.

For any stability, hygroscopicity, or solubility specifications: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Research-use screening compound designated for butyrylcholinesterase (BChE) inhibition studies.

• Product Name: BChE-IN-15 (screening compound)
• SKU: B1445230
• CAS No.: B1445230 (catalog identifier; not a 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 / InChI / InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.

Structural features

• Item-specific structural details are not provided. Based on the name, this material is intended as a small-molecule inhibitor targeting butyrylcholinesterase (BChE), but the exact chemotype and functional groups are not disclosed here.

Notes for identity confirmation (general guidance)

• For internal qualification, typical identity confirmation of small-molecule inhibitors uses a combination of 1H/13C NMR, LC–MS (ESI), HRMS, and HPLC purity profiling. Retain lot-specific CoA and spectra for traceability.

Synthetic Utility

This product is a target-specific screening compound and is not typically used as a general synthetic reagent or building block.

• Without structure disclosure, no item-specific functional group reactivity can be described.
• If derivatization or immobilization is desired for probe development (e.g., affinity matrices, photoaffinity labeling), consult the structural information from the CoA or internal analysis to identify suitable modification vectors (general guidance).
• For medicinal chemistry follow-up, standard practices apply: retain the inhibitor’s pharmacophore while exploring substitutions to modulate potency, selectivity (BChE vs AChE), and physicochemical properties. These activities are outside the scope of this catalog listing.

Target Specificity

• Primary target (by designation): Butyrylcholinesterase (BChE) — inferred from the product name.
• Validated target data (potency, selectivity, off-targets, enzyme source/species): Not specified for this item; refer to CoA/Spec Sheet or generate in-house data.

General considerations

• Assess selectivity vs acetylcholinesterase (AChE) and other serine hydrolases to exclude broad-spectrum reactivity.
• Confirm mechanism (reversible vs time-dependent) and reversibility (e.g., dilution or oxime reactivation tests if appropriate) for accurate classification.