BChE-IN-20 , CAS No.1428439-79-5

CAS: 1428439-79-5 Cat. No.: B1445758 Formule: C₂₇H₃₉N₅O₂ Poids moléculaire: 465.63

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

BChE-IN-20 (compound 7c) is a highly potent BChE -selective inhibitor and exhibits IC 50 s of 105 and 2.3 nM for eqBChE and hBChE, respectively. BChE-IN-20 inhibits P glycoprotein with IC 50 of 0.27 μM. BChE-IN-20 is a promising template to improve design and development of BChE-selective ligands of pharmaceutical interest, including inhibitors and fluorogenic probes.

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

465.63

Application Protocols

• Item-specific tested applications

  • None provided in the product data.

• General protocol outline for small-molecule inhibition assays (contextual example only)

  1. Prepare a 10–50 mM stock in dry DMSO; verify complete dissolution by visual inspection and, if needed, brief sonication.
  2. Prepare assay buffer (e.g., 50 mM phosphate, pH 7.4–7.8) and enzyme/substrate solutions according to your validated method.
  3. Perform serial dilutions (e.g., 10-point, 3-fold) in assay plates, keeping final DMSO constant (0.1–1%). Include vehicle controls.
  4. Preincubate compound with enzyme if slow-binding behavior is suspected (5–30 min), then initiate reaction with substrate. Maintain constant temperature.
  5. Monitor signal (colorimetric/fluorometric) within the linear range. Fit dose–response to obtain IC50; perform mechanism studies (competitive, noncompetitive) as needed.

• Important

  • The above is general methodology and not a validated protocol for this specific item. Optimize parameters for your enzyme system.

Biological Roles

• Item-specific biological information

  • No biological target, pathway, or mechanism is specified in the product data for BChE-IN-20.

• General background (for context only)

  • Butyrylcholinesterase (BChE; EC 3.1.1.8) is a serine hydrolase related to acetylcholinesterase. It hydrolyzes choline esters and participates in cholinergic signal termination alongside AChE. BChE exhibits broader substrate specificity and is abundant in plasma and liver.
  • Small-molecule modulators of cholinesterases are commonly used as biochemical probes to interrogate catalytic mechanisms, active-site topology (acyl and peripheral sites), and esteratic vs anionic subsite interactions.
  • In vitro, BChE activity is often measured using thiocholine-releasing substrates (e.g., butyrylthiocholine) with Ellman’s reagent or fluorogenic analogs, enabling kinetic analyses (kcat, KM) and inhibition modality assignments.

• Important note

  • The above biological context is provided as general information relevant to cholinesterase research. This product’s specific biological role or target affinity is not established in the supplied data and should be confirmed from the CoA/Spec Sheet or primary literature once structural information is available.

Buffer Applications

• Item-specific buffer guidance

  • None specified for this item. The following are general practices for enzyme-modulator testing.

• Common buffers for cholinesterase enzymology (general)

  • Phosphate buffer: 50–100 mM sodium phosphate, pH 7.4–8.0; ionic strength 100–150 mM NaCl may improve stability.
  • Tris-HCl: 50 mM, pH 7.4–8.0; note that primary amines can interact with some detection reagents—validate background.
  • HEPES: 25–50 mM, pH 7.4; low temperature coefficient, good for kinetic assays.
  • Additives: 0.01% Tween-20 can reduce nonspecific adsorption; 0.1% BSA can stabilize enzymes and reduce compound stickiness.

• Practical tips

  • Maintain constant DMSO concentration across wells (e.g., 0.1–1.0% v/v) to avoid solvent-dependent rate shifts.
  • For Ellman’s assay, keep pH near 7.8 and read promptly due to time-dependent color development and potential background drift.
  • Filter buffers (0.22 µm) and degas if bubbles affect optical reads.

• Note

  • If the compound is acid/base sensitive, select buffers with minimal reactive functionalities and confirm stability over the assay timeframe.

Green Alternatives

• Applicability

  • Specific solvent, synthesis, or lifecycle data for this item are not provided. The guidance below offers general greener-practice options when handling small-molecule screening compounds.

• Greener handling and solvents (general)

  • Prefer water-based buffers with minimal DMSO (≤0.1–0.5% v/v) when assay-permissible.
  • When organic co-solvent is required, consider ethanol or isopropanol in place of DMF or dichloromethane for preparative steps, if compatible with the compound.
  • For analytical/sample prep, acetonitrile/water gradients can substitute for methanol in some LC methods, balancing toxicity and waste profiles.

• Operational green tips

  • Scale down screens and titrations to minimize waste; use 384/1536-well formats where feasible.
  • Segregate halogenated vs non-halogenated waste to improve downstream disposal efficiency.
  • Use amber vials and low-temperature storage to extend shelf life and reduce repeated syntheses/purchases, thereby lowering overall footprint.

• Trade-offs

  • Lower-toxicity solvents may alter solubility or assay performance; validate potency and stability after any solvent substitution.

Pharmaceutical Uses

• Item-specific pharmaceutical/formulation status

  • None specified; this product is labeled For research use only.

• General context for tool compounds

  • Small-molecule enzyme modulators used as research tools may be formulated as DMSO stocks for in vitro work. For preformulation screening (not clinical), solubility can be profiled across pH 2–9 using biorelevant media (buffers with surfactants/bile salts) to inform assay design.
  • Salt formation, co-solvent systems, or inclusion complexes (e.g., HP-β-CD) are sometimes explored to enhance apparent solubility for in vitro studies. Such modifications should be validated for assay compatibility and target integrity.

• Compliance

  • No pharmacopeial monograph, dosage form, or excipient designation is provided for this item. It is not intended for diagnostic or therapeutic use.

Physical Properties

• Item-specific values (from Product Data)

  • Appearance: 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 applicable/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 to solids; 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.

• Practical guidance (general, not item-specific)

  • For small-molecule screening compounds, initial dissolution is commonly evaluated in DMSO (e.g., 10–50 mM stock), followed by dilution into aqueous assay buffers with 0.1–1% final DMSO.
  • If the solid is poorly wetting, brief sonication or warming to 30–40°C can aid dissolution (avoid prolonged heating). Filter 0.22 µm if particulate persists.
  • Assess stability in common media (PBS, HEPES, Tris) over relevant time/temperature. If structure becomes available, predict ionization (pKa) to optimize buffer pH.
  • When unknown, perform a small solvent panel for solubility: DMSO, DMF, methanol, ethanol, acetonitrile, isopropanol; avoid strong acids/bases unless compatibility is known.

Quality and Grades

• Item-specific grade/purity (from Product Data)

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

• What to expect on the CoA/Spec Sheet (general)

  • Identity confirmation: Typically by 1H NMR and/or LC–MS; sometimes HRMS and HPLC purity trace.
  • Purity reporting: Often area% by HPLC/UPLC at a specified wavelength/gradient. If UV cutoff or multiple wavelengths are used, this will be indicated on the CoA.
  • Residual solvents, water content (KF), and salt/solvate form may be reported where applicable.

• Interpreting grade terminology (general)

  • “Screening compound” or “library compound” typically indicates suitability for in vitro research and assay development, not for GMP or clinical use.
  • If “HPLC grade” or “analytical standard” is specified for similar items, this refers to high purity and low non-volatile residue suitable for analytical use; this is NOT specified for this item.

• Recommendations

  • Request the CoA/Spec Sheet for the exact lot to confirm purity, analytical methods, and any stabilizers or counterions.
  • If sensitivity to moisture/air/light is noted on the CoA, handle under inert gas and protect from light as appropriate.

Reaction and Applications

• Item-specific applications (from Product Data)

  • Manufacturer Applications: Not specified in the product data.

• General research use context

  • The product name suggests a small-molecule tool compound potentially used in enzyme modulation studies. In such contexts, compounds are typically employed as reference inhibitors/activators in biochemical assays, HTS, or mechanistic profiling.
  • Typical workflows include determination of potency (IC50/Ki) using colorimetric/fluorometric readouts, kinetic mechanism analysis, and selectivity panels across related enzymes.

• Practical assay tips (general)

  • Prepare fresh DMSO stocks; verify absence of precipitate upon buffer dilution. Include vehicle controls matched for DMSO content.
  • Preincubation time with enzyme can influence apparent potency for slow-binding or covalent mechanisms; run time-course controls.
  • For cholinesterase-type assays (if applicable), Ellman’s reagent (DTNB) is a common readout; maintain constant temperature and pH to minimize drift.

• Important note

  • No target, mechanism, or application claims are specified for this particular item. The above points are general assay practices for small-molecule modulators.

Reaction Conditions

Not typically applicable. This product is sold as a screening/assay compound rather than a reagent for chemical synthesis. No item-specific reaction conditions are provided.

• General note
  • If used in biochemical assays, “reaction conditions” pertain to enzymatic assay settings (buffer, temperature, enzyme concentration, incubation time). See Buffer Applications and Application Protocols for general guidance. For chemical transformations, obtain structural data before attempting any derivatization.

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/Pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (for small organic research compounds)

  • Use in a certified chemical fume hood. Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust/aerosols and skin contact.
  • Prevent environmental release. Collect spills with inert absorbent; dispose according to institutional and local regulations.
  • Incompatibilities are structure-dependent; until known, avoid strong oxidizers and strong acids/bases. Keep away from ignition sources if solvent is flammable.

• First-aid overview (general)

  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Skin: Wash with soap and water; remove contaminated clothing.
  • Eyes: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do; continue rinsing.
  • Ingestion: Rinse mouth; seek medical attention. Do not induce vomiting unless directed by medical personnel.

• Authoritative source

  • Always consult the product-specific SDS for definitive hazard, handling, and exposure information once available.

Solvent Selection

Because the structure and solubility data are not provided for this item, solvent choice should be established empirically.

• Practical starting points (general guidance)

  • Primary solvent for stocks: DMSO (common for enzyme inhibitor libraries). Try 10–50 mM mother stocks.
  • Secondary options: DMF, acetonitrile, methanol, ethanol, isopropanol. Assess chemical stability and assay compatibility.
  • Aqueous dilution: Use buffer-compatible co-solvent levels (typically ≤0.1–1% v/v DMSO in final assay). Include non-ionic surfactant (e.g., 0.01% Tween-20) if precipitation on dilution is observed.

• Polarity and miscibility (general)

  • Without a structure, dielectric constant and polarity class cannot be assigned. Determine by small-scale solubility screens and, when available, computed cLogP/cLogS.

• Comparison notes

  • DMSO vs DMF: DMSO is more common in bioassays; DMF can be more aggressive to plastics and may interfere in some assays.
  • MeOH/EtOH: Useful for rapid solubility checks but can impact protein activity at >1–2% v/v.

• Quality tips

  • Use anhydrous solvents for hygroscopic compounds; water can change ionization and solubility.
  • Filter or centrifuge stocks to remove undissolved particles before quantitative assays.

Storage and Reconstitution

• Item-specific conditions (from Product Data)

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

• General handling recommendations

  • Upon receipt, allow the sealed container to equilibrate to room temperature before opening to minimize moisture condensation. If hygroscopic is suspected, handle quickly under dry air or inert atmosphere.
  • Prepare concentrated stocks in anhydrous DMSO (typical 10–50 mM) unless solubility data indicate otherwise. If aqueous stocks are required, confirm stability at the intended pH and temperature.
  • Aliquot stocks into single-use vials to avoid repeat freeze–thaw. Store aliquots at -20°C to -80°C, protected from light if chromophoric groups are present.
  • Thaw on ice and mix gently before use. Inspect for precipitate or color change; discard if degradation is suspected.

• Not specified for this item; refer to CoA/Spec Sheet

  • Exact solubility limits in DMSO/water, stability in buffers, and any light/moisture sensitivity notes should be confirmed on the product’s CoA/Spec Sheet and SDS.

Structure and Identity

Brief overview: BChE-IN-20 is listed as a small-molecule research compound (likely an enzyme-modulating tool compound by name), but the structural identifiers are not provided in the current product data.

• Item-specific (from Product Data)

  • SKU: B1445758
  • Product Name: BChE-IN-20
  • CAS: 1428439-79-5
  • 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

  • Item-specific structural features cannot be described because no structure was provided. Refer to the CoA/Spec Sheet for the exact 2D structure and functional groups.

• General note

  • If the structure is supplied later (SMILES/InChI), computed descriptors (e.g., HBD/HBA counts, rotatable bonds, cLogP) can be generated to aid solubility and handling decisions.

Synthetic Utility

This product is a finished small-molecule research compound rather than a synthetic building block. No functional group information or reactivity profile is provided.

• Applicability

  • Not typically employed as a reagent or intermediate in routine synthetic transformations.

• Guidance

  • If a structure becomes available, retrosynthetic analysis could identify whether it bears handles (e.g., aryl halides, amines, acids) suitable for diversification via cross-coupling, amide coupling, or SNAr. Absent that information, synthetic use cannot be recommended.

• Recommendation

  • Use this material as received for biochemical or screening applications. For derivative synthesis or SAR work, request structural data and purity profile from the CoA/Spec Sheet first.

Target Specificity

• Item-specific data

  • Target, selectivity profile, potency (IC50/Ki), and off-target information: Not specified for this item; refer to CoA/Spec Sheet or published literature if available.

• Note

  • Although the product name suggests possible relevance to butyrylcholinesterase research, no specificity claims are made here due to lack of provided data.

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 1428439-79-5, the molecular formula is C27H39N5O2, and the molecular weight is 465.63 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.