BChE-IN-10 , CAS No.2185837-61-8

CAS: 2185837-61-8 Cat. No.: B1445617 분자식: C₂₃H₂₀O₅ 분자량: 376.40

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

BChE-IN-10 (compound 6) is a potent butyrylcholinesterase ( BChE ) mixed-type inhibitor with an IC 50 value of 6.4 μM. BChE-IN-10 can be isolated from Bletilla striata. BChE-IN-10 can be used for the research of Alzheimer's disease (AD).

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

분자량

376.40

Application Protocols

No vendor-validated protocols, tested applications, or recommended dilutions are provided for this item.

General starting points for BChE inhibition assays (literature/general):

• Prepare a DMSO stock (e.g., 10 mM) if solubility permits. Serially dilute in assay buffer maintaining constant DMSO fraction (≤1%).
• Use a colorimetric (Ellman) or fluorogenic substrate to measure enzyme activity across inhibitor concentrations. Include positive and negative controls.
• Determine IC50 by fitting to a four-parameter logistic model; for mechanistic insights, perform velocity vs substrate at multiple inhibitor concentrations to extract Ki and mode (competitive, noncompetitive, mixed) where applicable.

These are general guidelines only; adapt to your instrumentation and enzyme source.

Biological Roles

BChE-IN-10 is positioned as a research tool targeting butyrylcholinesterase (BChE). Item-specific potency, selectivity, and mechanism are not provided; consult the CoA or primary literature if available. The following describes BChE biology and typical research uses at a general level.

• Enzyme function (literature/general): BChE (EC 3.1.1.8) is a serine hydrolase that hydrolyzes choline esters. It is abundant in plasma and expressed in liver, glia, and other tissues. Its catalytic triad (Ser-His-Glu) and peripheral anionic site contribute to substrate and inhibitor recognition.
• Physiological context: BChE complements acetylcholinesterase (AChE) in regulating cholinergic signaling and can hydrolyze various xenobiotic esters. Relative roles of BChE vs AChE are model- and tissue-dependent.
• Research applications of BChE inhibitors: Probe studies of cholinesterase kinetics, structural biology (ligand-bound BChE complexes), exploration of selectivity determinants between BChE and AChE, and use as tool compounds in chemical biology screens.
• Off-target considerations: Some BChE-directed chemotypes may interact with other serine hydrolases or CNS-relevant targets; comprehensive profiling is advisable.

Note: No medical or clinical claims are made. Use is restricted to laboratory research. Potency, reversibility (reversible vs pseudo-irreversible), and covalency of BChE-IN-10 are not specified for this item.

Buffer Applications

This product is a bioactive small-molecule inhibitor, not a buffering agent. It does not define or control solution pH. For enzymology involving BChE, the following are general buffer considerations (literature/general):

• Common assay buffers: 50 mM phosphate (pH 7.4–8.0), 50 mM Tris-HCl (pH 7.4–8.0), or HEPES (pH 7.4). Include NaCl (e.g., 100–150 mM) as needed for ionic strength.
• Additives: 0.01–0.1% Tween-20 can reduce nonspecific adsorption; include BSA (0.05–0.1%) only if consistent with readout and compound stability.
• Organic co-solvent: Keep DMSO at the lowest concentration necessary to maintain solubility (commonly ≤1% v/v), verifying no effect on enzyme activity.

Item-specific pKa or solubility parameters that would dictate buffer choice are not provided; confirm experimentally.

Green Alternatives

While BChE-IN-10 is a discrete bioactive small molecule (not substitutable by a “green alternative” compound), greener practices can be applied to its handling and assay workflows.

Greener practice options (general):

• Solvent minimization: Use concentrated DMSO stocks and miniaturized assay formats (e.g., 384–1536-well plates) to reduce DMSO consumption and waste.
• Safer solvent choices for cleaning/dilution: Prefer ethanol or isopropanol over chlorinated solvents for bench cleanup when compatible.
• Energy and cold-chain efficiency: Aliquot to reduce freeze–thaw and dry ice replenishments; consolidate shipments where possible.
• Aqueous assay conditions: Validate the lowest DMSO co-solvent fraction that maintains solubility and activity (e.g., 0.1–0.5%) to reduce organic solvent usage.
• Waste segregation: Collect DMSO-organic mixtures separately for appropriate disposal.

Tradeoffs:

• Lower DMSO percentages may compromise solubility and lead to compound precipitation or adsorption; balance green goals with data quality.
• Switching from ACN to alcohols can increase background and affect enzyme kinetics; empirical validation is required.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item. BChE-IN-10 is sold for research use only and is not intended for human or veterinary applications.

General formulation context for research compounds (literature/general):

• Preclinical tool compounds are often formulated for in vitro work as DMSO stocks and for ex vivo assays in buffer containing minimal co-solvent. Any in vivo formulation would require comprehensive safety, PK, and stability evaluation, which is outside the scope of this research-use listing.

For GMP, clinical, or manufacturing uses: Not applicable. This product is not certified for pharmaceutical manufacturing or clinical use.

Physical Properties

The following item-specific physical data are not provided in the product data and should be verified on the CoA/Spec Sheet.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: 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 applicable/unknown for solids; Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. General practice for small-molecule inhibitors is dissolution in anhydrous DMSO to prepare stocks (literature/general guidance).
• LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General handling guidance (literature/general):

• Many BChE inhibitors are neutral to weakly basic organic molecules with good solubility in DMSO, moderate solubility in alcohols or acetonitrile, and limited aqueous solubility unless salt forms are provided. Actual values and solvent compatibility for BChE-IN-10 must be confirmed from the item’s CoA.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet for exact assay, purity method (e.g., HPLC/UPLC), and acceptance criteria.
• Stabilizers/Counter-ions: Not specified for this item; refer to CoA/Spec Sheet. If supplied as a salt or with stabilizers, this will be indicated on the label.
• What to expect with research-use bioactive small molecules:
  • Identity is typically confirmed by LC–MS and 1H NMR; purity is often reported as area % by HPLC/UPLC at multiple wavelengths. Water/solvent content may be provided by KF/GC when relevant. For this item, confirm the actual test suite on the CoA.
  • UV cutoffs, trace metal limits, and residual solvent specifications are not typically assigned unless required for specialized applications; for this item, specifics are not provided.
• Research-use only: This product is intended strictly for laboratory research. Not for human or veterinary use, diagnostics, or household use.

Practical guidance:

• Upon receipt, verify lot-specific purity and identity against your assay sensitivity requirements. For enzymology and screening, >95% area purity by HPLC is commonly targeted in the field (literature/general), but rely on the actual CoA for this item.

Reaction and Applications

This product is supplied as a bioactive small molecule intended for biochemical research (e.g., enzyme inhibition studies) rather than as a synthetic reagent. Consequently, it is not typically used as a solvent or stoichiometric reagent in standard organic reactions.

Applicable research applications (general for BChE inhibitors):

• In vitro enzymology: Determination of IC50, Ki, and mechanism of inhibition against purified human or animal butyrylcholinesterase (BChE).
• Selectivity profiling: Comparative assays versus acetylcholinesterase (AChE) and other serine hydrolases to establish selectivity windows.
• Mode-of-action studies: Time-dependent inhibition, reversibility/slow-binding analysis, and carbamylation potential if applicable to the chemotype.
• Chemical biology: Use as a reference ligand in displacement assays, activity-based profiling, or ligand-efficiency analyses.

Note: Without a disclosed structure, do not assume covalent vs noncovalent mechanism, reversibility, or carbamate content. Confirm with primary literature or your analytical data. No synthetic-scale or named-reaction roles are recommended for this item.

Reaction Conditions

Not typically applicable. BChE-IN-10 is supplied for biochemical assays, not as a reagent for chemical transformations. No item-specific synthetic reaction conditions are provided.

General guidance for biochemical assays (literature/general):

• Temperature: Room temperature (20–25°C) for kinetic assays unless specific temperature-dependence is being studied.
• Assay components: Appropriate buffer (pH 7.4–8.0), substrate (e.g., butyrylthiocholine for Ellman-type assays), DTNB for colorimetric readout, with inhibitor titration across ≥8 concentrations to determine IC50.
• Incubation: Preincubate enzyme with inhibitor when slow-binding or time-dependent behavior is suspected; define preincubation time empirically (e.g., 5–30 min).

These are general literature practices; optimize for your specific system.

Safety and Handling

Hazard classification and pictograms are not supplied in the product data for this item. Always consult the SDS for authoritative information.

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

General laboratory safety for small-molecule enzyme inhibitors (literature/general):

• PPE: Use lab coat, nitrile gloves, and safety glasses. Handle powders and DMSO solutions in a chemical fume hood to avoid inhalation and dermal exposure.
• Avoid contact with skin/eyes; prevent aerosolization and dust formation. Wash thoroughly after handling.
• Storage incompatibilities: Keep away from strong oxidizers, strong acids/bases unless stability is verified. Protect from moisture and light if the compound is photosensitive or hydrolytically labile (verify on CoA/SDS).
• First-aid overview: If inhaled—move to fresh air; if on skin—wash with soap and water; if in eyes—rinse with water for several minutes; if ingested—seek medical attention. Provide the SDS to responders.
• Environmental precautions: Prevent release to drains; collect spills with inert absorbent. Dispose of in accordance with institutional and local regulations.

Note: Some cholinesterase-active substances may produce pharmacological effects at low doses; minimize exposure and use contained handling.

Solvent Selection

Item-specific solubility data are not provided. The following is general guidance for small-molecule cholinesterase inhibitors used in biochemical assays.

• Primary stock solvent (general): Anhydrous DMSO is commonly used to prepare 10–50 mM stocks for storage and high-throughput screening. Confirm actual solubility and stability for BChE-IN-10 from the CoA before preparing concentrated stocks.
• Secondary solvents (general): Acetonitrile, methanol, ethanol, or isopropanol may be suitable for intermediate dilutions; aqueous assay buffers often require co-solvent (e.g., 0.1–1% DMSO) to maintain solubility.
• Aqueous compatibility: Unknown for this item; pre-test by titration into buffer while monitoring for precipitation. Consider surfactants (e.g., 0.01% Tween-20) only if compatible with your assay.
• Light/moisture sensitivity: Not specified; if uncertain, prepare and store aliquots under inert gas and limit freeze–thaw cycles.

Comparison (general considerations):

• DMSO vs DMF: DMSO offers better biological compatibility at low percentages and is preferred for enzyme assays; DMF is less favored due to cytotoxicity and volatility.
• ACN vs MeOH/EtOH: ACN often affords lower UV background for kinetic readouts; alcohols can affect enzyme activity at modest percentages. Validate co-solvent effects on BChE activity.

Always verify item-specific guidance on the CoA/SDS.

Storage and Reconstitution

Item-specific instructions provided:

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

Additional guidance (general for small-molecule inhibitors; verify against CoA/SDS for this item):

• Keep container tightly closed in a dry, inert atmosphere. Protect from moisture and prolonged light exposure if the compound is photosensitive (not specified for this item; refer to CoA/Spec Sheet).
• Upon first use, aliquot solid or concentrated DMSO solution to minimize freeze–thaw cycles and headspace moisture. Typical aliquots are sized to a single experiment’s needs.
• Reconstitution: Solvent selection and target concentration are not specified for this item; refer to CoA/Spec Sheet. If compatible, prepare a DMSO stock (e.g., 10–50 mM) and store aliquots at -20°C to -80°C. Allow to equilibrate to room temperature before opening to avoid condensation.
• Stability: Not specified for this item; refer to CoA/Spec Sheet for any retest date or stability notes.
• Research Use Note: For research use only.

Always consult the lot-specific documentation enclosed with the product for the most accurate handling and storage details.

Structure and Identity

Item-specific identifiers for this catalog entry are limited. Where details are missing, consult the CoA/Spec Sheet or SDS provided with your shipment.

• Product name: BChE-IN-10 (SKU: B1445617)
• CAS: 2185837-61-8
• 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.
• Synonyms/description: “BChE-IN-10” designates a small-molecule inhibitor screening hit/lead targeting butyrylcholinesterase (BChE); exact chemotype not specified for this item.

Structural features (general, literature-level for BChE inhibitors):

• Many BChE inhibitors contain carbamate, aryl-urea, aminoheterocycle, tacrine-like, coumarin, or benzylpiperidine motifs that interact with the catalytic triad and peripheral anionic site; the specific motif for BChE-IN-10 is not disclosed here.
• Stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

2D structure description: Not available for this item; structure diagram and identifiers are provided on the CoA/Spec Sheet when applicable.

Synthetic Utility

This catalog item is a finished bioactive small molecule rather than a synthetic building block. As such, it is not typically employed as a reagent, catalyst, or synthon in preparative organic synthesis.

General note (literature/general):

• If structural information becomes available, medicinal chemistry teams may use BChE-IN-10 as a reference scaffold for SAR, but direct incorporation into synthetic sequences is uncommon. Derivatization (e.g., biotinylation, photoaffinity tags) may be explored to create probe analogs for target engagement studies, subject to IP and stability constraints.

Item-specific functional groups, reactivity, or protecting-group compatibility are not provided; consult the CoA/structure if derivatization is intended.

Target Specificity

Target-related details for this specific item are not provided beyond the product name indicating BChE inhibition intent.

• Primary target: Not specified for this item; refer to CoA/Spec Sheet. Name implies butyrylcholinesterase (BChE), but potency/selectivity are not provided here.
• Species reactivity, off-targets, and mechanism: Not specified for this item; refer to CoA/Spec Sheet and primary literature.

No antibody/biologic attributes (clone, isotype, epitope) apply to this small-molecule product.

자주 묻는 질문

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 2185837-61-8, the molecular formula is C23H20O5, and the molecular weight is 376.40 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.