AChE-IN-3 - ≥99% , CAS No.2713548-95-7

CAS: 2713548-95-7 Cat. No.: A1445172 Formula: C₂₅H₂₁N₃O₄ Molecular Weight: 427.45

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

AChE-IN-3 shows moderate inhibitory activity against AChE and strong NO inhibitory activity with an EC 50 of 0.57 μM.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Molecular Weight: 427.45

Application Protocols

• Item-specific:

  • No tested applications, recommended dilutions, or positive controls are provided for this product. Refer to the SDS/CoA and your lab’s validated methods.

• General guidance (not item-specific):

  • For biochemical enzyme assays: Prepare a 10–50 mM DMSO stock; perform serial dilutions to generate an 8–12 point concentration–response curve, keeping final DMSO ≤0.5–1% v/v. Include vehicle controls and, if relevant, a known reference inhibitor as a system suitability control.
  • For cell-based assays: Confirm compound solubility and absence of precipitation upon media addition. Start with 0.1–30 µM ranges, verify cytotoxicity with orthogonal viability assays, and account for potential efflux or protein binding.

• Documentation:

  • Record lot number, preparation date, solvent, and any observed instability or color change. Archive raw data and plate maps with metadata for reproducibility.

• Note: These are general best practices and are not product-specific instructions.

Biological Roles

• Item-specific:

  • No biological function, target annotation, or mechanism of action is specified for this product. Refer to CoA/Spec Sheet and primary literature if available for this CAS (2713548-95-7).

• Background (general; for context only, not item-specific):

  • The product name "AChE-IN-3" suggests an association with acetylcholinesterase (AChE) inhibitor research. AChE is a serine hydrolase that catalyzes the hydrolysis of the neurotransmitter acetylcholine to acetate and choline, terminating synaptic transmission in cholinergic pathways.
  • In biochemical research, AChE activity is commonly quantified using chromogenic or fluorogenic substrates (e.g., Ellman’s DTNB assay with acetylthiocholine, or Amplex Red/HRP-coupled choline detection). Compounds evaluated as putative AChE inhibitors are profiled for potency (IC50), reversibility, competitive/noncompetitive mechanisms, and selectivity over butyrylcholinesterase (BChE) and other serine hydrolases.
  • Off-target risk factors (general) include assay interference via thiol reactivity, redox cycling, aggregation, or fluorescence quenching/emission overlap. Incorporate orthogonal assays and counterscreens to validate true target engagement.

• Important disclaimer:

  • No claim is made here regarding the activity, potency, or selectivity of this specific item. Any biological role must be established experimentally and/or via the official documentation for the specific lot.

Buffer Applications

• Item-specific:

  • No buffer system or formulation guidance is specified for this item.

• General assay buffer guidance for enzyme/biochemical testing (not item-specific):

  • Common base buffers: 50 mM phosphate, HEPES, or Tris at pH 7.2–8.0 for cholinesterase assays; include 0.01–0.1% nonionic detergent (e.g., Tween-20) to mitigate aggregation artifacts when screening diverse small molecules.
  • Ionic strength: 100–150 mM NaCl can improve enzyme stability and reduce nonspecific binding.
  • Cofactors/additives: 0.5–1 mM EDTA (if metal chelation does not affect the enzyme), 0.1% BSA to reduce surface adsorption, and 0.02% NaN3 for plate storage (if compatible with detection chemistry).
  • Organic cosolvent: Keep DMSO ≤0.5–1% v/v in final assay to balance solubility with enzyme compatibility; validate tolerance empirically.
  • Controls: Include positive control inhibitor (if known to your lab) and vehicle control at the same solvent percentage.

• Practical notes:

  • Filter and degas buffers to prevent microbubbles in plate readers. Equilibrate all reagents to assay temperature to minimize drift.
  • For Ellman’s assay, maintain DTNB and substrate in the dark to limit photodegradation; verify that test compounds do not absorb strongly at 412 nm or otherwise interfere with the chromophore (general practice).

Green Alternatives

• Context:

  • As a library screening compound, the main environmental considerations relate to solvent choice and waste minimization rather than substituting the active itself.

• Greener handling strategies (general; not item-specific):

  • Prefer DMSO–water systems over chlorinated solvents for solution prep and storage where feasible.
  • When preparing assay dilutions, target ≤0.5% v/v organic cosolvent in aqueous buffers to reduce solvent load and improve biocompatibility.
  • Use micro-scale workflows (96/384/1536-well formats) to minimize chemical consumption and waste.
  • Implement sealed plates and low-dead-volume tips to reduce evaporation and VOC emissions.
  • Consolidate waste streams and label solvent composition to enable optimized disposal.

• Comparison of common vehicles (general):

  • DMSO: Widely accepted, low volatility; handle with care due to dermal permeability.
  • Ethanol: Renewable feedstock routes exist; higher volatility increases emissions if not sealed.
  • PEG-400 or Captisol solutions: Occasionally used to enhance solubility but may interfere with some assays; assess compatibility.

• Green chemistry note:

  • If subsequent synthesis or scale-up is planned for analogs, consider greener solvent replacements (e.g., 2-MeTHF vs THF; EtOAc vs DMF for extractions) and catalytic methods. This guidance is general and not specific to this item.

Pharmaceutical Uses

• Item-specific:

  • No pharmacopeial status, excipient role, or formulation use is specified for this item. It is labeled: For research use only.

• General context (not item-specific):

  • Compounds from discovery libraries are sometimes employed as internal research standards, reference materials in analytical method development, or as chemical probes in preclinical studies. Such uses remain within research settings and do not imply suitability for human or veterinary applications.
  • If a salt form or polymorph is relevant, pharmaceutically appropriate characterization would include hygroscopicity, stability, and solid-state form; none are specified for this item.

• Compliance reminder:

  • This product is not intended for use in humans or animals, nor for diagnostic procedures. No GMP, USP/EP/JP, or ICH-compliant manufacturing claims are made or implied by this listing.

Physical Properties

• Item-specific (from Product Data):

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Storage: Store at 2–8°C (provided). Shipped on wet ice (provided).

• Typical physicochemical data (literature/general – not item-specific):

  • For small-molecule screening compounds, key properties frequently documented include melting point, logP/logD, aqueous solubility, and UV–Vis absorbance maxima to support quantitation. None are specified for this item.

• Practical characterization tips (general):

  • If structure becomes available, determine solubility in DMSO at 10–50 mM, then check aqueous compatibility by serial dilution into assay buffer (final DMSO ≤0.5–1% v/v recommended for many biochemical assays).
  • Record UV–Vis spectrum in DMSO or MeOH to identify suitable analytical wavelengths (literature practice). Avoid treating any measured value as a product specification without the CoA.
  • Density, refractive index, pKa, and polymorph information are commonly not provided for discovery compounds; assess experimentally if critical for your workflow.

• Boiling point, melting point, density, pKa, logP, refractive index, and solubility: Not specified for this item; refer to CoA/Spec Sheet.

Quality & Grades

• Item-specific (from Product Data):

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Category: Small-molecule and compound library (research screening use).

• Interpretation and best practices (general):

  • Library compounds are typically supplied with an identity confirmation (LC–MS and/or NMR) and a purity report by HPLC/UPLC. Acceptable purity for screening often targets ≥95% by area, but this is not specified for this item—verify on the CoA.
  • If provided with stabilizers, antioxidants, or salt forms, these should be explicitly stated on the CoA/Spec Sheet; none are specified here.
  • For screening campaigns, document lot-specific purity and any counter-ions/solvates. Even minor impurities can confound biochemical readouts at micromolar assay concentrations.
  • For analytical work (e.g., IC50 determination), confirm purity with an orthogonal method and, if needed, repurify prior to curve fitting.

• What to request if your QA/QC requires it (general suggestions):

  • HPLC/UPLC chromatogram with method details, LC–MS spectrum with exact mass, 1H NMR (and 13C if feasible), water/volatile residue content by KF/TGA, and salt form confirmation. Treat any received values as lot-specific, not universal specifications.

Reaction & Applications

• Applicability to this item:

  • This product is a research screening compound from a small-molecule library. It is not primarily intended as a synthetic reagent or catalyst. No manufacturer application notes are provided in the listing.

• General research uses (non-item-specific):

  • Biochemical enzyme assays, binding studies, and target deconvolution workflows in early discovery.
  • Cell-based phenotypic screening and concentration–response profiling after initial hits are identified.
  • Analytical reference standard for chromatographic method development when structure and reference data are available (not provided here).

• Practical tips (general):

  • Prepare concentrated DMSO stocks and aliquot to minimize freeze–thaw and moisture uptake.
  • Include vehicle controls and, where appropriate, orthogonal readouts to mitigate assay interference (fluorescent or redox artifacts). Test for aggregation using detergent controls or dynamic light scattering if unusual activity is observed.
  • Track plate maps and barcodes rigorously in HTS/HCS to ensure data integrity.

• Note: No item-specific reaction chemistry or application examples are provided. Consult the CoA or contact technical support with your assay context for tailored guidance.

Reaction Conditions

• Not typically applicable.

  • This item is not supplied for use as a reagent in chemical transformations, and no reaction condition data are provided. If employing the compound in coupling, labeling, or derivatization chemistry, obtain the full structure and conduct small-scale scouts to establish solvent, base/acid, and temperature windows.

• General practice for handling unknown small molecules (not item-specific):

  • Start with ambient temperature and neutral pH where possible.
  • Avoid strong oxidants/reductants until stability is known.
  • Use analytical LC–MS to monitor integrity during any attempted modification.

Safety & Handling

• Item-specific (from Product Data):

  • GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
  • Storage: Store at 2–8°C. Shipments are on wet ice to maintain temperature.

• General laboratory safety (not item-specific; defer to SDS for authoritative guidance):

  • Handle small-molecule research compounds in a fume hood with appropriate PPE: lab coat, safety glasses, and disposable nitrile gloves. Consider double-gloving for DMSO solutions due to enhanced dermal uptake.
  • Avoid inhalation, ingestion, and skin/eye contact. Wash thoroughly after handling. Prevent aerosol formation during weighing and solution prep.
  • Incompatibilities (general): Strong oxidizers and strong acids/bases may cause degradation for many organic molecules; segregate storage accordingly and avoid reactive atmospheres.
  • First-aid overview: In case of skin/eye contact, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air; if ingested, do not induce vomiting and seek medical attention. Provide SDS to responders.
  • Spill response: Contain with inert absorbent, collect in sealed chemical waste. Decontaminate area with suitable solvent/detergent as per institutional procedures.
  • Waste disposal: Treat as organic chemical waste; dispose in accordance with local regulations and your institution’s hazardous waste program.

• Note: Absence of specific hazard data in this listing does not imply low hazard. Always consult the official SDS for this SKU prior to use.

Solvent Selection

• Item-specific (from Product Data):

  • No solubility or solvent preferences are specified for this item; refer to CoA/Spec Sheet.

• General guidance for small-molecule screening compounds (literature/practice):

  • Primary stock solvent: DMSO is commonly used at 10–50 mM for library members due to broad solubilizing power and assay compatibility at ≤0.5–1% v/v final concentration.
  • Alternative solvents: DMF or ethanol can be considered when DMSO is unsuitable, followed by careful dilution into aqueous assay buffers (monitor for precipitation).
  • Aqueous media: Many discovery compounds have limited direct water solubility; pre-dissolve in a miscible organic solvent before buffer dilution. Include a vehicle control matching solvent content.
  • Filtration: If precipitation or particulates are observed, pass solutions through a low-protein-binding 0.22 µm PTFE or PVDF filter; verify compound recovery if analyzing quantitatively.

• Small comparison (general, not item-specific):

  • DMSO: Highest solvency; may enhance dermal absorption—use PPE; generally compatible with enzymes and cells at low %.
  • Ethanol: Volatile, lower solvency; can perturb membranes/cells at >0.5–1%.
  • DMF: Good solvency; higher toxicity; reserve for challenging solutes and wash thoroughly.

• Tip: Document solvent lot and water content for reproducibility in biochemistry assays.

Storage & Reconstitution

• Item-specific (from Product Data):

  • Storage conditions: Store at 2–8°C.
  • Shipping: Shipped on wet ice to maintain 2–8°C during transit.

• Reconstitution (not specified for this item; general guidance):

  • Solvent: If compatible, prepare concentrated stock solutions in anhydrous DMSO (e.g., 10–50 mM). If alternative solvents are required (DMF, ethanol), validate stability and assay compatibility.
  • Aliquoting: Divide into single-use aliquots in inert, low-bind vials or 96-well plates to minimize freeze–thaw cycles and adsorption losses.
  • Handling: Allow materials to equilibrate to room temperature in a desiccated environment before opening to prevent condensation. Work quickly to limit moisture uptake.

• Stability (item-specific data not provided):

  • Long-term stability, solution stability, light sensitivity, and hygroscopicity: Not specified for this item; refer to CoA/Spec Sheet.

• Freeze–thaw and shelf life:

  • Not specified for this item; as a best practice, avoid repeated freeze–thaw of solutions; store working stocks at ≤–20°C if stability permits and use within a defined internal window (e.g., 1–3 months) after validation.

• Labeling and documentation:

  • Record date of receipt, storage temperature, reconstitution solvent and concentration, and any observed precipitation or color change over time.

Structure & Identity

• Item-specific (from Product Data):

  • SKU: A1445172
  • Product Name: AChE-IN-3
  • CAS: 2713548-95-7
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.

• Structural description:

  • 2D/3D structural features, functional groups, ring systems, and stereochemistry cannot be described without a structure. Not specified for this item; refer to CoA/Spec Sheet.

• Identity notes (general guidance):

  • For screening library members named “AChE-IN-#,” the nomenclature often reflects internal screening codes rather than IUPAC names. Always verify identity using the CAS number and, if available, the InChIKey/SMILES on the accompanying CoA.
  • Recommended confirmation methods (general): LC–MS (accurate mass), 1H/13C NMR, and HPLC purity profiling. Label these as general best practices; they are not item-specific specifications.

Synthetic Utility

• Applicability to this item:

  • This product is offered as a screening compound, not as a synthetic reagent or building block. No functional group information is provided to support synthetic applications.

• General note (not item-specific):

  • Without a disclosed structure (SMILES/InChI), it is not possible to describe functional-group reactivity, protecting-group strategies, or retrosynthetic value. If you intend to derivatize or immobilize the compound, request full structural data and conditions for any IP/licensing constraints prior to planning synthesis.

• Recommendation:

  • For structure–activity relationship (SAR) work, consider ordering related analogs with known structures or work with custom synthesis services once the target scaffold is defined. Maintain secure tracking of lot numbers to correlate biological data with material provenance.

Target Specificity

• Item-specific:

  • No validated biological target, selectivity panel, or potency data are provided for this SKU. Despite the naming convention ("AChE-IN-3"), target information is not specified for this item; refer to CoA/Spec Sheet and primary literature if available for CAS 2713548-95-7.

• General considerations (not item-specific):

  • For putative cholinesterase inhibitors, assess selectivity versus butyrylcholinesterase (BChE) and unrelated serine hydrolases. Evaluate reversible vs irreversible mechanisms and time-dependence.
  • Perform orthogonal binding/functional assays and check for assay interference (aggregation, redox cycling, fluorescence overlap) to avoid false positives.