GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.10 mM in DMSO
Controls: Positive/negative controls, vehicle control, and replicate design.
Data analysis: Curve fitting method, Hill slope handling, and criteria for excluding outliers or aggregators.
For item-specific guidance (e.g., recommended concentrations or dilution schemes), consult the CoA or contact Technical Support with your use case.
Biological Roles
Item-specific biological activity and targets are not provided in the product data. The following describes the biological role of the putative target class for context and should not be construed as claims about AChE-IN-65.
Acetylcholinesterase (AChE) biology (general)
AChE is a serine hydrolase responsible for rapid hydrolysis of the neurotransmitter acetylcholine into choline and acetate, terminating cholinergic signaling at synapses and neuromuscular junctions.
The active site contains a catalytic triad (Ser–His–Glu) and a catalytic anionic site (CAS) for choline binding; a peripheral anionic site (PAS) at the gorge entrance modulates substrate traffic and can mediate noncatalytic interactions.
Inhibitors may bind reversibly (competitive, noncompetitive, mixed) or irreversibly (carbamates, organophosphates). Reversible inhibitors are widely used as mechanistic probes in neurochemistry and enzymology.
Selectivity vs butyrylcholinesterase (BChE) is often relevant due to overlapping substrate scopes but distinct physiological roles.
Experimental considerations
Kinetic assays commonly employ acetylthiocholine with DTNB (Ellman) or fluorogenic substrates; buffer composition, ionic strength, and temperature critically influence rate constants.
Small molecules can aggregate and cause artifactual inhibition; detergent controls and light scattering or DLS can help diagnose aggregation.
No therapeutic or clinical claims are made. For this SKU, consult CoA and internal data for any confirmed biological findings.
Buffer Applications
This product is a small-molecule screening compound and is not used as a buffering agent. Therefore, conventional buffer system design (e.g., phosphate, HEPES, TRIS) is not applicable to the compound itself.
Practical note for assays (general)
When evaluating enzyme activity (e.g., cholinesterase assays), typical buffers include 50–100 mM phosphate or HEPES at pH 7.4–8.0 with 0.1–0.5 M NaCl as needed. Maintain ≤0.5–1% DMSO in the final assay to balance solubility and enzyme integrity.
Include BSA (0.01–0.1%) to reduce nonspecific adsorption, where appropriate.
Item-specific buffer-related parameters (pKa, buffering range) are not relevant and are not provided for this SKU.
Green Alternatives
Given that AChE-IN-65 is a research-use library compound typically handled in micro- to milligram quantities, environmental impact is largely driven by solvent choice for dissolution, assay, and analytical work rather than the compound itself.
Greener handling strategies (general)
Prefer aqueous buffers with minimal DMSO (≤0.5–1% v/v) for biochemical assays while maintaining solubility.
Consider replacing DMF with DMSO or water-miscible green solvents where compatible.
For LC, water–ethanol gradients can sometimes substitute for water–acetonitrile, recognizing potential impacts on separation and detector response.
Minimize solvent volumes with microplate formats and automated liquid handlers; consolidate waste streams for compliant disposal.
Illustrative comparison (general)
DMSO vs DMF: DMSO offers lower toxicity and better biodegradability profile than DMF while retaining strong solubilizing power.
Ethanol vs MeOH/ACN: Ethanol is generally safer and more sustainable but may alter enzyme behavior and chromatographic selectivity; validate method performance before substitution.
Tradeoffs
Greener solvents may affect enzyme kinetics, compound stability, or detection sensitivity. Any substitution should be qualified by small-scale feasibility testing with analytical verification.
Item-specific environmental attributes are not provided; consult the SDS and institutional green-chemistry guidelines for implementation details.
Pharmaceutical Uses
No pharmaceutical excipient role or pharmacopeial status is provided for this item. AChE-IN-65 is supplied strictly for research use only.
Context (general, non-clinical)
Small-molecule acetylcholinesterase ligands are commonly used as biochemical probes during discovery and as reference modulators in assay development. However, there are no claims here regarding suitability for human or veterinary use, GMP compliance, or inclusion in dosage forms.
Formulation and handling in research settings
Stock solutions are typically prepared in DMSO and diluted into assay buffer immediately before use. Adsorption to plastics and instability upon prolonged aqueous exposure should be evaluated experimentally.
Regulatory note
Not for diagnostic, therapeutic, or clinical use. No ICH/USP/EP monograph or compendial specifications are claimed for this product.
For any downstream development activities, obtain comprehensive analytical characterization, impurity profiling, and stability data under controlled conditions.
Physical Properties
Item-specific physicochemical properties are not provided.
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 specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/good practice)
Library-grade AChE inhibitor candidates are frequently supplied as amorphous solids or films suitable for DMSO stock preparation (e.g., 10–50 mM). Actual solubility must be verified experimentally for this item.
Recommended initial solubility screening sequence: DMSO → DMF/MeOH → acetonitrile → aqueous buffer with co-solvent. Assess clarity at experimental temperature and concentration.
For solutions used in biochemical assays, confirm absence of visible particulates and measure UV–Vis or LC analytical response to verify concentration.
If hygroscopicity or polymorphism is a concern, perform Karl Fischer and DSC/TGA as needed. These are general suggestions; they are not item-specific specifications.
Quality and Grades
Grade: Moligand™ (item-specific)
What Moligand™ typically implies
Curated small-molecule library quality suitable for screening and profiling in discovery workflows. Emphasis is commonly placed on chemical identity verification (e.g., LC–MS/HRMS, NMR where applicable) and assay-ready handling (e.g., dry, light-protected, low moisture). Specific analytical metrics for this SKU are not listed here and must be confirmed on the CoA.
Analytical expectations (general)
Identity: Typically supported by MS and/or NMR.
Purity: Screening-grade materials are often ≥90–95% by LC/UV; however, the exact purity for this item is Not specified for this item; refer to CoA/Spec Sheet.
Residual solvents, water content, and counterion/salt form: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/additives
Any stabilizers or formulating excipients are Not specified for this item; refer to CoA/Spec Sheet.
What to request/verify
Batch-specific CoA including chromatographic purity trace and mass spectrum.
Salt/solvate/hydrate state confirmation.
Recommended reconstitution solvent and assay stock stability (if available).
Use-case positioning
Appropriate for biochemical/biophysical screening, cellular target engagement studies, and orthogonal hit validation under research-use-only conditions. Not intended for GMP manufacturing or clinical use.
Reaction and Applications
This product is supplied as a research-use small molecule from the Moligand™ library. No specific synthetic or application notes are provided for AChE-IN-65 in the product data. The following guidance is general and should be validated experimentally.
Screening applications (general)
Biochemical assays: Evaluate effects on acetylcholinesterase (AChE) catalytic activity using chromogenic (e.g., Ellman’s DTNB with acetylthiocholine), fluorogenic, or LC–MS readouts. Determine IC50 and mode of inhibition via kinetic analysis (competitive, noncompetitive, mixed).
Selectivity profiling: Assess activity against butyrylcholinesterase (BChE) and off-target serine hydrolases to understand specificity.
Biophysical characterization: Use microscale thermophoresis, SPR, or DSF to probe binding, mindful that ligand fluorescence/absorbance can confound signals.
Orthogonal confirmation
Counterscreens for redox cycling or assay interference (e.g., resazurin reduction, detergent-sensitive aggregation, or intrinsic absorbance at assay wavelengths) help deconvolute false positives.
Chemical handling
Prepare fresh DMSO stocks and store aliquots at −80 °C, protected from light. Verify stability by LC–MS after freeze–thaw cycles.
Note: No claim of potency, selectivity, or mechanism is made for this item absent its CoA/Spec Sheet and primary data.
Reaction Conditions
No synthetic reaction conditions are provided for this product, and none should be inferred.
General assay conditions for cholinesterase studies (not item-specific; literature guidance)
Temperature: 25–37 °C; maintain consistent temperature to ensure reproducible kinetics.
Buffer: 50–100 mM phosphate or HEPES, pH 7.4–8.0.
Substrates: Acetylthiocholine (for Ellman assays) or fluorogenic analogs.
Organic co-solvent: Keep DMSO at ≤0.5–1% v/v final to minimize enzyme perturbation while maintaining compound solubility.
Controls: Include positive control inhibitors and vehicle controls; assess time-dependence to distinguish reversible from pseudo-irreversible behavior.
These are general laboratory guidelines for enzyme inhibition studies and are not specifications for AChE-IN-65. Consult the literature and your internal SOPs for validated conditions.
Safety and Handling
Authoritative safety information must be taken from the SDS. Product data do not list GHS details for this item.
GHS signal word: Not specified for this item; refer to SDS.
GHS hazard statements/pictograms/classification: Not specified for this item; refer to SDS.
Handling and PPE (general laboratory practice)
Use in a fume hood with standard PPE: lab coat, nitrile gloves (change regularly), and splash goggles. Avoid inhalation of dust/aerosols and contact with skin or eyes.
Avoid sources of ignition and static if flammable solvents (e.g., DMSO/MeOH/ACN) are used for reconstitution.
Storage and stability (item-specific where provided)
Store at −80 °C, desiccated, protected from light (per product data). Minimize freeze–thaw by aliquoting.
Shipped on dry ice packs + cold packs; inspect upon receipt and return to −80 °C promptly.
Incompatibilities and precautions (general)
Keep dry and protect from moisture; unknown salts or functional groups may be hydrolytically sensitive.
When preparing assay stocks, filter sterilize only if compatible (some small molecules bind to membranes; use low-binding PVDF if needed).
First-aid overview (general)
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing.
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Ingestion: Rinse mouth; do not induce vomiting; obtain medical attention. Always consult the SDS for definitive guidance.
Solvent Selection
Item-specific solubility data are not provided; select solvents empirically and confirm by analytical methods.
Practical starting points (general for small-molecule screening compounds)
Primary solvent: DMSO is the default for assay stocks (e.g., 10–50 mM), given broad solubilizing power and assay compatibility at ≤1% v/v final.
Secondary solvents: DMF or methanol can assist initial dissolution; ACN may be suitable for LC injections or co-solvent systems.
Aqueous buffers: For enzyme assays (e.g., cholinesterase), use phosphate or HEPES buffers with low final DMSO (≤0.5–1%). Include 0.01–0.05% nonionic surfactant (e.g., Tween-20) only if aggregation is observed.
Miscibility and polarity notes (general)
DMSO is miscible with water; ACN and MeOH are fully miscible with water; DMF is hygroscopic and miscible. Ensure final solvent composition does not perturb enzyme kinetics.
Comparison considerations
DMSO vs DMF: DMSO is generally more benign and assay-compatible; DMF can interfere with some bioassays and is more noxious.
MeOH vs ACN: MeOH is protic and can impact hydrogen-bonding networks; ACN often gives cleaner baselines in LC but can denature proteins at higher fractions.
Quality notes
Use anhydrous, inhibitor-free solvents where relevant; filter (0.2 µm PTFE) if particulate forms. Confirm concentration by UV or quantitative NMR when feasible.
Storage and Reconstitution
Storage (item-specific)
Store at −80 °C, desiccated, protected from light.
Shipped on dry ice packs + cold packs. Inspect upon receipt; keep cold, minimize exposure to ambient humidity and light.
Reconstitution (general guidance; not item-specific specifications)
Preferred solvent: DMSO is typically used for small-molecule screening stocks. Begin with 5–10 mM and adjust based on observed solubility.
Procedure: Allow vial to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation. Add anhydrous solvent, vortex, and sonicate briefly if needed. If insoluble residue persists, consider gentle warming (<40 °C) and/or alternative solvent (DMF, MeOH) before final dilution into assay buffer.
Filtration: If particulate remains, pass through 0.2 µm PTFE syringe filter; verify no significant analyte loss.
Aliquoting and stability (general)
Prepare single-use aliquots to avoid repeated freeze–thaw. Store aliquots at −80 °C, protected from light. Track time at room temperature and number of freeze–thaw cycles.
Verify stability periodically by LC–MS or HPLC.
All item-specific parameters not explicitly listed above (e.g., exact solubility, solution stability, extinction coefficients) are Not specified for this item; refer to CoA/Spec Sheet.
Structure and Identity
SKU: A1498562
Product name: AChE-IN-65
CAS: 98704-22-4
Category: Small molecules and compound libraries (Moligand collection)
Grade/Purity: Moligand™
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
Item-specific structural features are not provided in the product data. Please consult the Certificate of Analysis (CoA) for definitive identifiers (e.g., exact structure, stereochemistry, and any salt or solvate form).
General guidance (literature)
Compounds labeled as “AChE-IN-XX” in screening libraries are typically small-molecule acetylcholinesterase inhibitor candidates. They commonly feature heteroaromatic or aryl scaffolds and one or more H-bond donor/acceptor functionalities to engage the catalytic anionic site (CAS) and/or peripheral anionic site (PAS) of AChE; however, no such features are confirmed for this specific item without the CoA.
Synthetic Utility
This SKU is positioned as a ready-to-use small-molecule library member rather than a synthetic building block. No functional group information or reactivity profile is provided, so targeted synthetic applications cannot be specified.
General considerations
If derivatization is desired for SAR exploration (e.g., tagging, linker installation), first obtain the structure from the CoA. Plan modifications based on functional handles present in the confirmed scaffold (e.g., phenols, amines, nitriles, halogens). Without the structure, proposing transformations would be speculative.
For bioconjugation or immobilization, confirm presence of suitable anchor groups (e.g., primary amine for NHS coupling). If absent, consider parallel synthesis routes from known precursors of the scaffold family.
Analytical support
Use LC–MS and 1H/13C NMR to confirm identity after any modification; establish purity specifications aligned with intended use (e.g., ≥95% for biological testing).
Bottom line
Treat AChE-IN-65 as a reference ligand for screening rather than a reagent for synthesis unless and until its structure and reactive sites are verified from primary documentation.
Target Specificity
Item-specific target, selectivity, or potency data are not provided in the product information.
Primary target: Not specified for this item; refer to CoA/Spec Sheet.
Off-targets/species selectivity: Not specified for this item; refer to CoA/Spec Sheet.
Note: Although the product name suggests relevance to acetylcholinesterase research, no definitive specificity, binding site, or isoform selectivity is claimed here. Users should generate or consult primary assay data to determine target engagement and selectivity profiles.
Frequently Asked Questions
What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at ?80 °C, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.
How is this product shipped?
This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 98704-22-4, the molecular formula is C15H8N2O6, and the molecular weight is 312.23 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.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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