BChE-IN-30 , CAS No.B1445308

CAS: B1445308 Cat. No.: B1445308 分子式: C₂₃H₃₉N₃O₃S 分子量: 437.64

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

BChE-IN-30 (compound (R)-37a) is a BChE inhibitor ( IC 50 : 5 nM) with anti-inflammatory activity and low toxicity. BChE-IN-30 can improve cognitive deficits induced by scopolamine and Aβ1-42 peptide and can be used in the study of late-stage AD.

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

分子量

437.64

Application Protocols

No validated protocols are provided for this specific item. The following general workflows are commonly used for small-molecule library compounds.

• Stock preparation: Bring vial to room temperature in a desiccator. Centrifuge briefly to collect material at the bottom. Prepare a 10–50 mM stock in anhydrous DMSO; vortex and sonicate briefly if needed. Record exact concentration using the known MW (once provided) or by quantitative NMR/UV when appropriate.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) into low-bind tubes or 96-well plates; freeze at −20 °C or −80 °C. Avoid repeated freeze–thaw cycles.
• Serial dilution for assays: Prepare half-log or 3-fold serial dilutions in assay buffer with constant vehicle. Include blanks, vehicle controls, and a positive control compound (not provided) where applicable.
• Plate handling: Use polypropylene plates for DMSO stocks; equilibrate plates to room temperature before opening to limit condensation. Seal when not in use.
• Analytical QC: Confirm identity/purity by LC–MS and HPLC before critical experiments. For plate-based screening, spot-check wells or pooled samples to link activity to compound presence.

These are general practices only; consult your institutional SOPs and the product’s CoA/Spec Sheet for any item-specific instructions.

Biological Roles

No biological mechanism, target, or potency data are provided for this specific item. The following information is general background intended to contextualize potential research uses.

• Cholinesterases (literature context): Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) are serine hydrolases that hydrolyze choline esters. BChE shows broader substrate specificity and is abundant in plasma and liver. It participates in cholinergic neurotransmission modulation and ester drug metabolism (general literature).
• Assay considerations: When studying cholinesterases, enzymatic activity is commonly quantified via colorimetric (e.g., Ellman’s DTNB assay), fluorogenic, or MS-based substrates. Selectivity profiling often includes parallel AChE and BChE panels across species sources.
• Off-target assessment: Serine hydrolase panels (activity-based protein profiling, ABPP) and counterscreens against unrelated enzymes/receptors are used to assess selectivity and artifact risk.

Important caveat

• Despite the series-like name (“BChE-IN-30”), no activity, selectivity, or binding data are claimed here for this product. Users should obtain and review the CoA/Spec Sheet or internal documentation, and independently verify biological effects using standardized protocols and controls.

Buffer Applications

This product is a small-molecule library member and is not itself a buffering agent. However, it may be used in buffered systems for biochemical or cell-based assays.

Common buffers for cholinesterase-related assays (general literature)

• Phosphate-buffered saline (PBS), pH 7.2–7.4: Frequently used for Ellman-type colorimetric readouts; maintains ionic strength compatible with enzyme activity.
• HEPES buffer, 10–50 mM, pH 7.2–7.5: Good pH stability near physiological conditions; low metal chelation and minimal UV absorption at 412 nm (Ellman’s readout) or in typical fluorimetric ranges.
• Tris buffer, 20–50 mM, pH 7.4–8.0: Sometimes used, but primary amine can interfere with some labeling chemistries.

Practical guidance (general)

• Maintain constant ionic strength and include 0.1% BSA if nonspecific adsorption is suspected; avoid detergents unless validated for your enzyme/readout.
• Keep DMSO or ethanol vehicle constant across wells (e.g., 0.1–1% v/v) and include vehicle controls.
• For optical assays (Ellman), confirm buffer background at 412 nm and exclude components that absorb/scatter strongly.

No buffer composition is specified for this item; consult your assay SOP and validate buffer compatibility empirically.

Green Alternatives

In the absence of a disclosed structure, greener practice centers on solvent choices and minimization of waste during dissolution, assay preparation, and cleanup.

Greener handling strategies (general)

• Prefer aqueous buffers with minimal DMSO (≤0.1–0.5% v/v) where assay performance permits.
• If an organic cosolvent is required, consider ethanol (biobased, low toxicity) as an alternative to acetonitrile for some applications, provided the biochemical system tolerates it.
• Use microscale preparations and pre-aliquoting to reduce repeated freeze–thaw and discarded remnants.
• Opt for solvent recycling for HPLC/UPLC where infrastructure exists, and employ narrower-bore columns to cut solvent consumption.

Illustrative comparison (general guidance)

• DMSO: excellent solvency, low volatility; not “green” but effective at low percentages; hygroscopic.
• Ethanol: renewable, benign; may perturb some enzymes/membranes above ~1% v/v.
• 2-MeTHF or CPME: greener for synthesis workflows; rarely used for bioassay stocks but suitable for preparative operations if the compound must be handled at scale.

Note: Selection must be validated empirically for your biological system. No item-specific environmental metrics (E-factors, LCA) are available for this product.

Pharmaceutical Uses

• Regulatory/compendial status: Not specified for this item; refer to CoA/Spec Sheet. This product is supplied strictly for research use.

Potential roles in pharmaceutical R&D workflows (general)

• Screening reference: Can be incorporated into biochemical or cellular screening cascades as an investigational small molecule. If used as a reference, establish identity, purity, and potency in-house.
• ADME/Tox studies: If activity is established independently, solubility, stability (pH-dependent and microsomal), and permeability (PAMPA/Caco-2) can be profiled to support SAR. These activities are not implied for this product and must be generated by the user.
• Analytical standard: With proper characterization, may serve as an internal or external standard for method development (LC–MS, HPLC) within discovery labs.

No excipient, formulation, or clinical use is claimed or supported for this item.

Physical Properties

Item-specific physicochemical data have not been provided for this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Purity/grade: 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, UV-Vis cutoff: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility (general guidance; literature/practice): Small-molecule screening compounds are commonly supplied for dissolution in anhydrous DMSO to make 10–50 mM stocks. If aqueous use is intended, prepare working solutions by diluting DMSO stocks into buffered media (e.g., PBS or HEPES) while keeping final DMSO ≤0.1–1% v/v, as tolerated by the assay system.

Practical tips (general)

• Start with a 10 mM DMSO stock (e.g., dissolve 1 mg in 0.1 mL if MW ≈1000 g/mol; adjust proportionally once MW is known). Vortex and, if compatible, sonicate briefly.
• Evaluate solubility visually and by analytical HPLC. If precipitation occurs on aqueous dilution, increase surfactant-free cosolvent slightly (DMSO or ethanol) or warm gently (≤37 °C) with mixing.
• Avoid repeated freeze–thaw of concentrated stocks; aliquot on first use.

Because no structure or exact MW are provided here, treat all numerical examples above as generic workflow guidance rather than item-specific specifications.

Quality and Grades

• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
• Intended use: Research-only screening compound from a small-molecule/compound library category.

How to interpret grade/purity when provided (general guidance)

• Screening grade: Typically suitable for biochemical or cell-based assays; may prioritize identity and purity by HPLC/LC–MS with acceptable levels of residual solvents. Verify UV background if using optical readouts.
• Analytical/Reference grade: Emphasizes tight purity specifications (e.g., ≥98% by HPLC), well-characterized identity (HRMS, NMR), and controlled residual solvents and water content. Recommended for SAR and hit validation.
• Stabilizers/additives: If present (not specified here), they can influence assay background (e.g., UV absorbance, fluorescence). Adjust blanks accordingly and report vehicle composition.

What is specific to this item

• No grade, purity, or stabilizer information has been provided in the product data for BChE-IN-30. Please consult the CoA/Spec Sheet for lot-specific purity, analytical methods, and any stabilizers. For critical applications (IC50/EC50 determination, mechanistic enzymology), consider independent QC: HPLC area% purity, HRMS, 1H/13C NMR, and water/solvent content.

Reaction and Applications

This product is categorized as a small-molecule library member rather than a synthetic reagent. As such, its primary applications are in discovery biology and analytical workflows, not as a stoichiometric reactant or catalyst.

Typical research applications (general guidance)

• Biochemical screening: Evaluate effects on enzyme or protein targets of interest using standardized activity assays (e.g., colorimetric, fluorometric, or mass-spectrometric readouts). Maintain tight control of vehicle and plate effects.
• Cell-based phenotypic assays: Assess cellular responses (viability, reporter activity, morphology) across a concentration range to generate CRCs; report Hill slopes and confidence intervals.
• Orthogonal confirmation: Use complementary assay formats (e.g., binding vs activity, thermal shift vs enzymatic rate) to deconvolute mechanism and exclude assay artifacts.
• Analytical characterization: Utilize LC–MS to confirm mass and purity in assay plates (post-dispense QC or pooled well checks) to connect activity with compound exposure.

Chemistry context

• Without structural information, no specific named-reaction utility can be ascribed to this item. If structure becomes available and synthetic elaboration is desired (e.g., for SAR), standard medicinal chemistry transformations (amide couplings, SNAr, cross-couplings) may be explored where compatible with the scaffold.

Reaction Conditions

No chemical reaction conditions are applicable to this item as listed; it is not supplied as a reagent or catalyst. For users intending to evaluate biological activity, the following assay-condition notes are provided as general literature guidance (not item-specific specifications):

• Enzyme assays (Ellman method): Typical buffer pH 7.4 (PBS or HEPES), 25–37 °C. Substrate: acetylthiocholine or butyrylthiocholine; detection with DTNB at 412 nm. Pre-incubate enzyme with test compound 10–30 min at desired concentration (serial dilutions from DMSO stocks). Maintain constant vehicle (≤1% v/v). Measure initial rates and fit to appropriate inhibition models.
• Thermal shift assays (DSF): 10–50 mM HEPES, 150 mM NaCl, fluorescent dye (e.g., SYPRO Orange). Scan 25–95 °C; assess ΔTm on ligand addition.
• Cell-based assays: Prepare working solutions to keep DMSO ≤0.1–0.5% v/v. Incubation time and temperature depend on cell line and endpoint; include vehicle and cytotoxicity controls (e.g., resazurin or ATP-based assays).

These are general conditions commonly reported in the literature. Users must optimize parameters for their specific systems and do not infer activity for this product from the above.

Safety and Handling

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / pictograms / H-statements: Not specified for this item; refer to SDS.
• Research use: For research use only (not for human or veterinary use).
• Storage: Store at −20 °C (per product data). Shipments are made cold (ice chest + ice pads); promptly return to recommended storage upon receipt.

General laboratory precautions (good practice)

• PPE: lab coat, safety glasses, and appropriate chemically resistant gloves. Handle powders/solids in a fume hood to minimize inhalation and dust exposure.
• Incompatibilities: Unknown for this specific item. As a precaution, avoid strong oxidizers and strong acids/bases until compatibility is verified.
• Hygiene: Avoid contact with skin/eyes; do not ingest or inhale aerosols. Wash thoroughly after handling.
• First aid (overview; defer to SDS): In case of skin/eye contact, rinse with water for several minutes. If inhaled, move to fresh air. If ingested, rinse mouth. Seek medical attention if symptoms persist.
• Spill response: Contain and collect with inert absorbent. Avoid creating dust or aerosols. Dispose in accordance with institutional and local regulations.

Note: Absent a disclosed structure and hazard profile, adopt conservative handling as for an unknown bioactive small molecule. The SDS is the authoritative source for hazard and response information.

Solvent Selection

Because no structure is provided, solvent selection should follow a pragmatic screening workflow rather than property-driven prediction.

Recommended dissolution workflow (general)

• Primary solvent: Anhydrous DMSO (common for library compounds). Attempt 10–50 mM stock preparation; verify visually and by HPLC.
• Secondary solvents (if needed): Ethanol or methanol can assist dissolution; ensure assay compatibility. For strictly aqueous assays, consider cosolvent ≤0.1–1% v/v DMSO or ethanol.
• Aqueous systems: Titrate compound stock into buffered saline (e.g., PBS pH 7.4 or HEPES 10–50 mM, pH 7.2–7.5) with vigorous mixing. Monitor for precipitation (light scattering, turbidity, or UHPLC).
• Surfactants: Avoid unless your assay tolerates them; nonionic surfactants (e.g., 0.01–0.05% Tween 80) can aid kinetic solubility but may affect enzymes, membranes, and readouts.

When to choose alternatives

• If high UV background is an issue, prefer DMSO over ethanol for UV-based assays, or verify blank spectra.
• For live-cell work, minimize final DMSO to ≤0.1–0.5% v/v when possible. Validate cell viability with vehicle controls.

Practical tips

• Warm gently (≤37 °C) and vortex/sonicate to accelerate dissolution; avoid prolonged heating.
• Use low-bind plastics or silanized glass to reduce adsorption of lipophilic compounds.
• Filter sterilize aqueous working solutions through 0.22 µm only if the compound is not prone to adsorptive losses; otherwise, prepare fresh under aseptic technique.

Storage and Reconstitution

• Storage conditions: Store at −20 °C (per product data). Protect from light and moisture as a precaution for small-molecule stability unless otherwise noted on the CoA.
• Shipping: Shipped in an ice chest with ice pads. Inspect immediately upon receipt and return to recommended storage.
• 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 specifications)

• Upon first use, allow the sealed container to equilibrate to room temperature in a desiccator to prevent moisture condensation. Briefly centrifuge to collect contents.
• For most library compounds, prepare a concentrated stock in anhydrous DMSO (e.g., 10–50 mM), vortex to dissolve, and, if necessary, sonicate gently. Filter only if known to be non-adsorptive and stable.
• Aliquot stocks into low-bind vials or plates to avoid repeated freeze–thaw. Store aliquots at −20 °C to −80 °C. Record preparation date and concentration.
• Stability: Without specific data, assume limited bench stability. Minimize exposure to air, light, and moisture. Reassess by HPLC/LC–MS periodically if stocks are stored long-term.

For definitive storage lifetime, reconstitution solvent, and concentration limits, consult the lot-specific CoA/Spec Sheet.

Structure and Identity

• Item name: BChE-IN-30 (SKU: B1445308)
• Category: small-molecule library compound (research use)
• CAS: B1445308 (catalog placeholder; not a registered CAS 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 (general note): No structure has been provided for this catalog entry. Without a structure, functional-group annotations (e.g., heteroaromatic cores, H-bond donors/acceptors, ionizable centers, stereocenters) cannot be listed.

What this means for users

• Identity confirmation: Please consult the product’s CoA/Spec Sheet and, if needed, request structure disclosure under CDA or use orthogonal analytical methods (HRMS, 1H/13C NMR, HPLC/UPLC purity profiling) upon receipt.
• 2D/3D representation: Pending provision of a structure, cheminformatics descriptors (cLogP, TPSA, pKa predictions) cannot be computed for this listing.
• Nomenclature: The name “BChE-IN-30” suggests it may be a member of an internal screening series nominally associated with cholinesterase research; however, no item-specific identity or activity claims are made here without the manufacturer’s dataset.

Synthetic Utility

This product is positioned as a screening compound rather than a building block or reagent. Without a disclosed structure, specific synthetic transformations cannot be recommended.

General considerations if structure becomes available

• Derivatization for SAR: Identify positions amenable to modification (e.g., halogenated aryls for cross-coupling; amines/carboxylic acids for amide formation; heteroaryl nitrogens for N-oxidation or alkylation) while monitoring effects on solubility and lipophilicity.
• Handle-with-care motifs: If the scaffold contains reactive pharmacophores (Michael acceptors, aldehydes, isothiocyanates), control for covalent reactivity and assay interference (PAINS) using orthogonal tests and glutathione trapping.
• Analytical support: Use HRMS and multidimensional NMR for substitution pattern confirmation. UPLC with orthogonal stationary phases (C18 and phenyl-hexyl) can resolve close analogs.

Given the lack of structural information, this section is provided as general medicinal chemistry guidance and does not assert particular functional groups or reactivity for BChE-IN-30.

Target Specificity

• Target, selectivity, and potency: Not specified for this item; refer to CoA/Spec Sheet or internal screening data.

General recommendations

• Verify target engagement using at least two orthogonal assays (e.g., activity assay plus binding or thermal shift).
• Establish selectivity via a counter-panel including close homologs (e.g., for cholinesterase-focused work, include both BChE and AChE from matched species) and unrelated off-targets to flag promiscuity.
• Quantify apparent IC50/KB and, where relevant, determine inhibition mechanism (competitive, mixed, irreversible) through kinetic analysis.

No item-specific target or epitope data are available for BChE-IN-30.