hAChE-IN-2 , CAS No.H1445033

CAS: H1445033 Cat. No.: H1445033 Formula: C₂₂H₂₃FN₄O₂ Peso molecolare: 394.44

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

hAChE-IN-2 is a potent hAChE inhibitor, with an IC 50 of 0.71 μM. hAChE-IN-2 can also inhibits tau-oligomerization, with an EC 50 of 2.21 μM. hAChE-IN-2 exhibits neuroprotective activity.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Peso molecolare

394.44

Application Protocols

No tested application protocols, validated dilutions, or platform recommendations are provided for this item.

• Recommended uses: Not specified for this item; refer to CoA/Spec Sheet.
• Validated assay types (WB, IHC, IF, FC, enzyme assays): Not specified for this item; refer to CoA/Spec Sheet.

General suggestion:

• If evaluating hAChE inhibition, consult standard protocols for Ellman’s assay or fluorogenic AChE assays and adapt solvent/vehicle controls, enzyme concentration, substrate Km, and incubation times to your instrumentation and enzyme source.

For formal methods, rely on peer-reviewed literature and your lab’s SOPs; this page does not supply item-specific parameters.

Biological Roles

Context for research use of human acetylcholinesterase (hAChE) inhibitors (general literature background; not item-specific claims).

• hAChE function: hAChE rapidly hydrolyzes the neurotransmitter acetylcholine into choline and acetate, terminating cholinergic signaling at synapses and neuromuscular junctions.
• Inhibitor mechanisms: Small molecules can bind to the catalytic active site gorge and/or peripheral anionic site, leading to reversible competitive, mixed, or noncompetitive inhibition; some chemotypes act pseudo-irreversibly via carbamylation. These modes are determined experimentally (kinetic modeling, time-dependence, dilution recovery).
• Research applications:
  • Probing cholinergic pathway modulation in biochemical and cellular systems.
  • Distinguishing AChE vs. BChE roles through selectivity profiling and dual-enzyme panels.
  • Studying structure–activity relationships (SAR) in the AChE active site gorge, including cation–π and hydrogen-bond interactions.
• Assay readouts: Colorimetric Ellman’s assay (DTNB) at 412 nm, fluorogenic substrates (e.g., acetylthiocholine analogs), or LC–MS-based product quantitation. IC50 and Ki values depend on substrate, enzyme source, and assay format.

Important notes:

• No biological potency, selectivity, or mode-of-action data are provided for this specific item; consult literature, CoA, or internal validation.
• For research use only. Not for human or veterinary use.

Buffer Applications

This product is not itself a buffering agent. However, biochemical evaluation of AChE inhibitors requires appropriate assay buffers (general guidance; not item-specific).

Common buffer systems for AChE assays (literature examples):

• Phosphate buffer (50–100 mM, pH 7.2–8.0) often used in Ellman’s assay with DTNB and acetylthiocholine.
• Tris-HCl buffer (50 mM, pH ~7.4–8.0) can be used for kinetic studies; ionic strength and pH should remain constant during titrations.
• Additives: 0.01–0.1% Tween-20 to reduce nonspecific binding; 0.1–1 mg/mL BSA to stabilize enzymes in HTS formats, if compatible.

Practical tips:

• Maintain consistent DMSO (or other cosolvent) percentage across wells to avoid solvent-driven rate changes.
• Control temperature (e.g., 25 °C) and pre-equilibrate enzyme and inhibitor before substrate addition to measure steady-state rates.
• Validate buffer pH at assay temperature; small pH shifts significantly influence AChE activity.

Not provided for this item:

• No item-specific pH stability, solubility in specific buffers, or recommended formulations are supplied on this page—consult the CoA/Spec Sheet and run preliminary solubility/stability checks.

Green Alternatives

Green chemistry considerations primarily relate to solvent handling for stocks and assay buffers, since the active compound itself is the test article.

• Item substitution: Not applicable—there is no “green” replacement for a specific bioactive inhibitor with defined target pharmacology.
• Solvent choices (general guidance):
  • Prefer aqueous buffers with minimal organic cosolvent, consistent with enzyme stability and solubility.
  • If organic solvent is necessary, DMSO at ≤1–2% v/v is often acceptable for enzyme assays; ensure consistent vehicle controls.
  • Avoid chlorinated solvents and high-vapor-pressure organics in routine prep where feasible.

Operational greening:

• Use miniaturized assay volumes (e.g., 96/384-well plates) to reduce solvent usage and waste.
• Consolidate compound handling to reduce freeze–thaw and repackaging waste.
• Implement solvent recovery where applicable and segregate aqueous vs. organic waste streams for optimized disposal.

Tradeoffs (general):

• Replacing DMSO with ethanol or PEG-containing cosolvents can improve biodegradability but may impair enzyme performance or solubility. Validate alternatives experimentally.

Because no compound-specific environmental data (biodegradability, aquatic toxicity) are provided, rely on the SDS and institutional EHS guidance for waste minimization and disposal.

Pharmaceutical Uses

No pharmacopeial status, formulation grade, or excipient role is provided for this item. This product is supplied strictly for research use only.

General context (not item-specific; no therapeutic claims):

• Small-molecule AChE inhibitors are commonly used as tool compounds in preclinical studies to interrogate cholinergic signaling and enzyme kinetics. In formulation research settings, they may be prepared in DMSO stocks for in vitro assays or incorporated into delivery vehicles for exploratory studies.
• For any development work, critical quality attributes include defined identity (structure), purity by HPLC, residual solvent levels, and knowledge of salt form and polymorph—none of which are specified here and must be taken from the CoA.

Important limitations:

• Not intended for human or veterinary use. No clinical, diagnostic, or therapeutic applications are endorsed or implied.
• No compendial monographs (USP/EP/JP) or GMP status are indicated for this product.

If you require formulation-relevant data (e.g., hygroscopicity, aqueous solubility, partitioning), request the CoA/Spec Sheet or perform internal characterization under your development conditions.

Physical Properties

Item-specific physicochemical specifications are not provided on this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive Index: Not applicable for typical solid small molecules; not specified for this item.

General handling notes (literature/practice guidance; not item-specific):

• Small-molecule enzyme inhibitors used in screening are commonly prepared as concentrated DMSO stocks (e.g., 10–50 mM) and diluted into aqueous assay buffers immediately before use to limit DMSO content (often ≤1–2% v/v final). This is general laboratory practice and not a specification of this product.
• Solubility and stability are highly structure-dependent. Verify solvent compatibility, pH stability, and light sensitivity from the CoA/SDS or preliminary solubility tests.

Authoritative values should be taken from the item’s CoA or Spec Sheet when available.

Quality and Grades

Item-specific quality grade and purity are not provided in the listing.

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

Guidance on interpreting grades and documentation (general):

• Research-use small molecules may be offered with assay suitability notes (e.g., screening-grade, >95% HPLC) or higher analytical grades when intended for quantitative biochemical assays. In absence of stated values, consult the CoA for HPLC purity, residual solvent profile, and identity confirmation (e.g., 1H NMR, LC–MS).
• Low UV baseline and known extinction profiles are advantageous for kinetic readouts (e.g., Ellman’s assay at 412 nm), but these are compound-dependent; verify with the CoA and pilot controls.
• If your application is quantitative or regulatory-facing (e.g., method development, reference material preparation), request lot-specific CoA detailing assay purity, water content, residual solvents, and identity spectra.

Practical tips:

• For high-throughput screening, consistent lot-to-lot purity and salt form are critical. Record salt/stoichiometry (free base vs. HCl salt, hydrate, etc.) from the CoA.
• If optical interference is a concern, run solvent blanks and compound-only controls at assay wavelengths.

Reaction and Applications

This product is positioned as a bioactive small-molecule inhibitor rather than a synthetic reagent. No manufacturer application text is provided for chemical reactions.

• Synthetic reaction usage: Not typically applicable. Small-molecule AChE inhibitors are used in biochemical assays, target validation, and mechanism studies rather than as reagents in organic transformations.
• Relevant research uses (general, literature-based):
  • In vitro enzyme inhibition assays with human acetylcholinesterase (hAChE), often using Ellman’s colorimetric method (DTNB) or fluorescent substrates to determine IC50/Ki.
  • Selectivity profiling against butyrylcholinesterase (BChE) and other off-target serine hydrolases.
  • Mode-of-inhibition studies (competitive/mixed/noncompetitive) by kinetic analysis.
  • Time-dependent inhibition or reversibility assessment via dilution or jump-dilution protocols.

Practical tips (general):

• Prepare fresh working solutions immediately before assay to mitigate hydrolysis or oxidation risks, where applicable.
• Maintain constant cosolvent percentage in all wells (vehicle controls included).
• Include counterscreens for assay interference (absorbance/fluorescence quenching, redox cycling) when needed.

Item-specific reaction conditions are not applicable and are not provided.

Reaction Conditions

Not applicable to this product as a test compound for biochemical assays. No chemical reaction conditions (e.g., catalysts, temperatures, yields) are provided or expected for this listing.

General assay-condition context (literature; not item-specific):

• Enzyme inhibition assays with hAChE are commonly run at 20–25 °C in buffered aqueous media (phosphate or Tris, pH 7.2–8.0) with a small percentage of DMSO as cosolvent. Preincubation of enzyme and inhibitor (e.g., 5–15 minutes) may be used prior to substrate addition for steady-state rates. Specific timings and temperatures should be optimized empirically.
• For kinetic characterization, vary substrate concentration and fit to appropriate models (e.g., Michaelis–Menten with competitive/mixed inhibition). Report IC50 with full dose–response curves and Hill slopes.

These are general literature practices and are not specifications for this item. For any protocol linked to this product, refer to the SDS/CoA and your laboratory’s validated methods.

Safety and Handling

Item-specific hazard classifications are not listed on this page. Always consult the product SDS for authoritative safety information.

GHS and hazard details (item-specific):

• Signal Word: Not specified for this item; refer to SDS.
• H-Statements: Not specified for this item; refer to SDS.
• GHS Classification: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General safety considerations for small-molecule AChE inhibitors (literature/practice; not item-specific specs):

• Many acetylcholinesterase inhibitors can be biologically active at low concentrations. Avoid inhalation, ingestion, and skin contact. Work in a chemical fume hood and prevent aerosolization.
• Wear appropriate PPE: lab coat, safety glasses, and impermeable gloves (e.g., nitrile); upgrade to double-gloving and splash protection for weighing or solution prep.
• Storage incompatibilities: Keep away from strong oxidizers and strong acids/bases unless stability is verified. Segregate from food and feedstuffs. Avoid light and moisture exposure if the compound is photosensitive/hygroscopic (verify with CoA/SDS).

First-aid overview (general):

• Skin/eye contact: Immediately rinse with water for ≥15 minutes; remove contaminated clothing. Seek medical attention.
• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Waste disposal: Collect as hazardous organic waste in accordance with institutional, local, and national regulations.

Always defer to the SDS and institutional risk assessment for definitive controls.

Solvent Selection

No item-specific solubility profile is provided. The following are general practices for small-molecule inhibitors used in enzyme assays.

• Primary stock solvent: DMSO is commonly used to prepare concentrated stocks (e.g., 10–50 mM), due to broad solvency and assay compatibility at ≤1–2% v/v final DMSO.
• Alternative solvents (general): DMF or ethanol can sometimes substitute, but verify enzyme tolerance and compound stability. Aqueous cosolvent systems (e.g., PBS + up to 1–2% DMSO, or PBS + 10–20% ethanol) may be used if stable and soluble.
• Polarity/miscibility: DMSO is polar aprotic and fully miscible with water; ethanol is protic and fully miscible. Choice impacts enzyme activity and readout baselines—validate in pilot runs.

Small comparison (general, not item-specific):

• DMSO: Highest solvency for diverse chemotypes; minimal volatility; may affect enzyme kinetics above ~2% v/v.
• Ethanol: Easier to remove; higher volatility; can denature proteins at higher percentages.
• DMF: Strong solvency; may be harsher on enzymes; limit final %.

Tips:

• Always confirm the maximum tolerated solvent percentage for your assay system (e.g., hAChE activity) and keep consistent across controls and test wells.
• Filter or centrifuge stocks if particulates form. Warm gently and sonicate if needed, avoiding prolonged heating and light exposure if unstable.

For definitive solvent choice and concentrations, consult the item’s CoA/Spec Sheet.

Storage and Reconstitution

Item-specific storage and shipping conditions are provided; solution prep guidance below is general.

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

General reconstitution guidance (not item-specific):

• For small-molecule inhibitors, prepare a concentrated stock in an appropriate anhydrous solvent (commonly DMSO) under clean, dry conditions. Typical stock concentrations are 10–50 mM, limited by solubility and assay design.
• Aliquot stocks into inert, light-protective vials or plates to minimize freeze–thaw cycles. Store at −20 °C or colder as stability allows.
• Before use, thaw on ice or at room temperature briefly, mix thoroughly, and inspect for precipitation. If precipitated, warm gently and sonicate briefly; avoid prolonged heating.
• Record and control final cosolvent percentage in assays (e.g., keep DMSO ≤1–2% v/v unless validated otherwise).

Stability/disposal:

• Shelf-life, hygroscopicity, and photosensitivity are compound-dependent and not provided here—consult the CoA/SDS and perform pilot stability checks.
• Dispose of unused solutions as hazardous organic waste per institutional and regulatory requirements.

For definitive reconstitution and stability parameters, refer to the CoA/Spec Sheet.

Structure and Identity

Concise identity summary for a research-only small-molecule inhibitor listed as “hAChE-IN-2.” Item-specific identifiers are largely not provided in the current listing.

• SKU: H1445033
• Product Name: hAChE-IN-2
• CAS: Not specified for this item; refer to CoA/Spec Sheet. (Catalog page shows “H1445033” where a CAS would normally appear.)
• 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, literature context):

• Based on the name, hAChE-IN-2 is presumably a small-molecule inhibitor targeting human acetylcholinesterase (hAChE); however, the exact scaffold and functional groups for THIS item are not disclosed on this page. No item-specific structural description can be provided without structure data.
• Typical AChE inhibitor chemotypes (literature, examples only) include arylcarbamates, benzylpiperidines/piperazines, and heteroaromatic cationic scaffolds that engage the catalytic anionic site and/or peripheral anionic site of AChE. These examples are for general background and are not specific to this item.

2D structure description:

• Not available for this item; refer to CoA/Spec Sheet. Without a structure, ring systems, stereochemistry, and functional groups cannot be enumerated.

Synthetic Utility

This product is a bioactive small-molecule inhibitor candidate and is not positioned as a synthetic building block or reagent.

• Applicability to synthesis: Limited. Without disclosed structure, no guidance on functional group interconversions, protecting group strategies, or coupling handles can be provided for this specific item.
• General note (literature context): Some AChE inhibitor chemotypes include modular fragments (e.g., arylcarbamates, tertiary amines, heterocycles) amenable to SAR diversification, but such information is not item-specific and cannot be assumed for this product.

Recommendation:

• If your intent is medicinal chemistry optimization or analogue synthesis, obtain the full structural information and analytical data package (CoA/Spec Sheet) for this particular compound or select a disclosed scaffold with established synthetic routes.

Conclusion:

• No item-specific synthetic transformations, named-reaction relevance, or building-block roles can be responsibly provided without structure disclosure.

Target Specificity

Only product name suggests putative targeting of human acetylcholinesterase (hAChE). No item-specific target validation data are provided.

• Primary target: Not specified for this item; refer to CoA/Spec Sheet or supplier data.
• Selectivity vs. BChE or other hydrolases: Not specified for this item; refer to CoA/Spec Sheet.
• Potency (IC50/Ki): Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism (reversible/irreversible, mode of inhibition): Not specified for this item; refer to CoA/Spec Sheet.

Note: Any conclusions on specificity must be based on experimental data under defined assay conditions. Absent such data, treat the compound as an uncharacterized screening hit in your system.