AChE/CA I-IN-1 , CAS No.A1438420

CAS: A1438420 Cat. No.: A1438420 Formula: C₁₄H₁₉NO₆S Peso molecolare: 329.37

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

AChE/CA I-IN-1 (Compound 2g) is the inhibitor for AChE and hCA I with K i of 1.85 and 0.53 µM. AChE/CA I-IN-1 exhibits potential application in researches about Alzheimer's disease, glaucoma, and epilepsy.

Specifiche

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.

Tipo di azione

INHIBITOR

Nomi e identificatori

Peso molecolare

329.37

Application Protocols

Item-specific, validated protocols and recommended working concentrations are not provided for this product. The following notes are general, literature-based guidance for small-molecule inhibitor handling and assay setup; they are not product specifications.

General handling (literature/general)

• Prepare a 10–50 mM stock in anhydrous DMSO. Store aliquots at −20°C. Thaw only what is needed; avoid repeated freeze–thaw cycles.
• Before use, equilibrate to room temperature, vortex, and inspect for precipitates. If insoluble, warm gently and sonicate.

Example assay setup outlines (literature/general)

• AChE inhibition: Serially dilute inhibitor in assay buffer with constant DMSO (e.g., 0.5–1%). Preincubate with AChE (5–15 min), initiate with acetylthiocholine, and monitor at 412 nm using DTNB. Include controls for DMSO vehicle and known inhibitor.
• CA I inhibition: Use stopped-flow or surrogate esterase assay (p-nitrophenyl acetate). Maintain constant organic content; confirm linear initial rates and calculate IC50 using appropriate models (four-parameter logistic).

Quality controls

• Verify lack of aggregation (detergent controls, light scattering) and assay interference (spectral overlap, redox activity) as appropriate to your readout.

Biological Roles

Scope

• Item-specific biochemical data for AChE/CA I-IN-1 are not provided here. The following summarizes the biology of the putative targets based on literature/general knowledge to aid experimental planning. No medical or clinical claims are made.

Acetylcholinesterase (AChE) (literature/general)

• AChE is a serine hydrolase located at cholinergic synapses and neuromuscular junctions. It rapidly hydrolyzes acetylcholine into choline and acetate, terminating neurotransmission.
• Key structural features include a catalytic triad (Ser–His–Glu) and a deep aromatic “gorge” with peripheral anionic and catalytic anionic subsites that guide ligand binding.
• Inhibitors span reversible (e.g., carbamates, aromatic cations) to irreversible (organophosphorus) classes; reversible inhibitors are commonly used as chemical probes in neurochemical research.

Carbonic anhydrase I (CA I) (literature/general)

• CA I is a cytosolic zinc metalloenzyme that catalyzes reversible hydration of CO2 to bicarbonate and a proton, contributing to pH and CO2 homeostasis.
• The CA family features a Zn2+ center coordinated typically by histidines; sulfonamide-based inhibitors classically displace the zinc-bound water/hydroxide.

Implications for dual inhibition (literature/general)

• Dual AChE/CA I inhibitors are designed to combine binding features compatible with both enzymes. Such probes can be useful for polypharmacology studies, target engagement validation, and mechanistic enzymology where cholinergic signaling and CO2/bicarbonate handling intersect.
• Always characterize potency, reversibility, and selectivity experimentally for your lot and assay conditions.

Buffer Applications

Item-specific recipe data are not provided. The following are general, literature-based guidelines for in vitro assays of AChE and CA I. Adjust to your system and validate experimentally.

AChE activity/inhibition assays (literature/general)

• Common buffers: 50 mM phosphate (pH 7.4–7.8) or 50 mM Tris–HCl (pH 7.5–8.0), 25–37°C.
• Additives: 0.1% BSA can reduce nonspecific adsorption; 0.01–0.05% Tween-20 may improve dispersion.
• Substrates: Acetylthiocholine with Ellman’s reagent (DTNB) for spectrophotometric readout is widely used; consider alternative chromo/fluorogenic substrates to mitigate DMSO interference.
• DMSO tolerance: Keep ≤1–2% v/v to limit effects on enzyme kinetics.

CA I activity/inhibition assays (literature/general)

• Buffers: 20–50 mM HEPES or Tris (pH 7.5–8.0), ambient temperature or 4–25°C depending on method.
• Readouts: Stopped-flow CO2 hydration, esterase surrogate assays (p-nitrophenyl acetate), or indicator-based methods. Include Zn2+ where appropriate to ensure holoenzyme integrity.

General notes

• Filter and degas buffers; maintain consistent ionic strength (e.g., 100–150 mM NaCl) if comparing kinetic series.
• Pre-dilute inhibitor stocks in buffer to minimize local supersaturation upon addition. Verify absence of precipitate by visual check or light scattering.

Green Alternatives

Context

• For small-molecule inhibitors used in enzyme assays, the main environmental footprint often comes from solvent usage in stock preparation and cleanup rather than from the compound itself.

Greener solvent choices (literature/general)

• Prefer aqueous buffers and minimize organic co-solvent content in assays (≤1% DMSO where feasible).
• When DMSO use is substantial, consider partial substitution with greener, low-toxicity vehicles such as glycerol or PEG400 for viscosity-modulated delivery, provided enzyme compatibility is confirmed.
• For preparative dissolutions, avoid halogenated solvents. If anhydrous conditions are not required, Cyrene or propylene carbonate can be explored as higher-boiling, more sustainable alternatives to DMF/NMP in certain contexts (compatibility testing required).

Comparison (literature/general)

• DMSO: Benchmark solvency; readily biodegradable but requires prudent handling; may perturb enzyme kinetics at higher percentages.
• PEG400/Glycerol: Safer profiles; may increase solution viscosity and complicate liquid handling.
• Propylene carbonate: Low volatility; good solvency; potential enzyme interaction—validate before routine use.

Operational practices

• Use micro-volume dispensing to reduce solvent consumption.
• Consolidate washes and employ aqueous-compatible workflows to limit organic waste.
• Dispose of organic waste via approved routes; segregate halogenated and non-halogenated streams.

Pharmaceutical Uses

Item-specific pharmacopeial status or formulation roles are not provided for this product. It is supplied strictly for research use only.

General context for research probes (literature/general)

• Small-molecule enzyme inhibitors like those named for AChE/CA I targets are commonly used as chemical probes in early discovery to assess target engagement, selectivity, and mechanistic biology in vitro or in cell-based systems.
• They are not formulated as excipients, and there is no implied compliance with pharmacopeial monographs (USP/EP/JP) unless explicitly stated on the CoA/Spec Sheet.
• If preclinical formulation studies are pursued in a research setting, typical vehicles include aqueous buffers with minimal DMSO, or suspensions/solutions in PEG400, polysorbate-containing saline, or hydroxypropyl-β-cyclodextrin—subject to compound solubility and stability and institutional approvals.

Regulatory note

• No clinical, diagnostic, or therapeutic use is intended or permitted. Additional documentation (CoA, SDS) should be consulted to determine suitability for your specific non-clinical research application.

Physical Properties

Item-specific physical data

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule inhibitors (literature/general)

• Solubility and stock preparation: Many screening compounds are formulated as 10–50 mM DMSO stocks for biochemical assays. If aqueous delivery is needed, prepare concentrated DMSO stock and dilute into assay buffer at ≤1–2% final DMSO to minimize enzyme perturbation.
• Ionization: Dual AChE/CA inhibitor chemotypes can include basic centers (amines) and/or acidic ZBGs (e.g., sulfonamide), leading to amphiprotic behavior. Actual pKa depends on substituent pattern; measure experimentally (titration or UV/Vis/pH) to guide buffer selection.
• Solid-state form: Polymorph/solvate form can influence dissolution rate. Sonication and gentle warming (≤37°C) may aid dissolution; avoid prolonged heating that can promote degradation.
• Stability: Absent item-specific data, assume routine sensitivity to hydrolysis/oxidation is possible. Store frozen, protect from moisture and light; use desiccant and inert headspace where practical.

Quality and Grades

Item-specific grade/purity

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

Interpretation and typical expectations (literature/general)

• Research-use small-molecule library items are typically provided at high chemical purity suitable for biochemical screening (commonly ≥95% by HPLC/LC–MS), unless otherwise stated. Exact acceptance criteria, analytical methods, and impurity profiles should be verified on the item’s CoA.
• Identity confirmation generally employs NMR and/or LC–MS. Where applicable, chiral purity may be reported for stereodefined compounds; if not reported, assume racemic or undefined stereochemistry.
• Residual solvents, water content (KF), and inorganic residues are not specified here; consult CoA if such limits are critical to your application.
• Absence/presence of stabilizers: Not specified for this item. If stabilizers are used for sensitive scaffolds, they will be explicitly listed on the CoA/Spec Sheet.

Practical notes

• For screening and SAR work, verify purity upon receipt if your assay is sensitive to trace impurities or counter-ions. Re-document purity after prolonged storage or after multiple freeze–thaw cycles.
• If you require a particular grade (e.g., HPLC-grade analyte for reference standard work), contact Aladdin Scientific to discuss custom QC or re-purification options.

Reaction and Applications

This item is a research inhibitor intended for biochemical/biophysical studies rather than as a synthetic reagent or solvent. As such, classical organic reaction applications (e.g., coupling, reductions, catalysis) are not typically applicable. For practical guidance, please refer to the sections on Biological Roles, Buffer Applications, and Application Protocols.

Reaction Conditions

Not applicable. This product is not supplied for use as a reagent or catalyst in chemical synthesis, and no item-specific reaction condition data are provided. For experimental guidance relevant to its intended use, please refer to Buffer Applications, Biological Roles, and Storage & Reconstitution.

Safety and Handling

Hazard information (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 laboratory safety (literature/general)

• Personal protective equipment: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid dust inhalation.
• Incompatibilities: Unknown for this item. As with many organic small molecules, avoid strong oxidizers, strong acids/bases, and reactive acylating/alkylating agents unless compatibility is established.
• First aid (summary; defer to SDS): Inhalation—move to fresh air. Skin—wash with soap and water. Eyes—rinse cautiously with water for several minutes, remove contacts if present. Ingestion—rinse mouth, seek medical attention.
• Spill response: Avoid dust formation; collect using inert absorbent. Decontaminate surfaces with suitable solvent/detergent and dispose per institutional guidelines.
• Waste: Dispose of as organic chemical waste according to local regulations.
• Special risks: None documented for this specific item. For unknown inhibitor classes, avoid aerosolization, and minimize exposure. Always consult the product SDS for authoritative guidance before use.

Solvent Selection

Applicability

• This product is a small-molecule research inhibitor. Solvent selection primarily concerns stock preparation for biochemical/biophysical assays rather than use as a reaction solvent.

General solvent guidance (literature/general)

• Primary stock solvent: DMSO is the default due to broad solubilizing power and assay compatibility. Typical working stocks are 10–50 mM.
• Co-solvent strategies: If solubility is limited, consider DMF, NMP, or PEG400 for initial dissolution, then dilute into assay buffer ensuring final organic content ≤1–2% v/v.
• Aqueous buffers: For CA I and AChE assays, phosphate, HEPES, or Tris buffers (pH 7.0–8.0) are commonly used. Include 0.01–0.1% nonionic surfactant (e.g., Tween-20) if adsorption is suspected.
• Avoid: High ionic strength or extreme pH unless target enzyme stability is validated. Minimize methanol/ethanol in enzyme assays due to potential activity modulation.

Small comparison (literature/general)

• DMSO: Highest compatibility and solubilizing power; small risk of enzyme inhibition at >2% v/v.
• DMF/NMP: Strong solvency but greater risk of protein destabilization; use sparingly.
• PEG400/Glycerol: Greener options with low volatility; viscosity can complicate dispensing and mixing.

Practical tips

• Warm gently (≤37°C) and vortex/sonicate to aid dissolution. Filter (0.22 µm) if particulates persist after dilution into buffer.

Storage and Reconstitution

Item-specific conditions

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

General reconstitution guidance (literature/general)

• Solvent: If compatible, dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). Record exact concentration by gravimetric preparation or UV if chromophore allows.
• Aliquoting: Dispense into single-use aliquots (amber vials or tubes) under dry, inert atmosphere if feasible to limit moisture/oxygen exposure.
• Handling: Allow frozen aliquots to warm to room temperature before opening to prevent moisture ingress. Reseal promptly after use.

Stability and freeze–thaw

• Avoid repeated freeze–thaw cycles. If frequent access is anticipated, prepare multiple small aliquots.
• Protect from light if the compound is aromatic or conjugated (unknown for this item); use amber containers as a precaution.

Aqueous use

• For working solutions, dilute DMSO stock into assay buffer maintaining ≤1–2% final DMSO unless your assay tolerates higher levels. Inspect for precipitation upon dilution; filter if necessary.

Note

• In the absence of item-specific stability data (pH sensitivity, hydrolysis, oxidation), adopt conservative practices: dry storage, low temperature, and minimal exposure to air and light. Consult the CoA/SDS for any lot-specific instructions.

Structure and Identity

Item-specific identifiers

• SKU: A1438420
• Product Name: AChE/CA I-IN-1
• CAS: A1438420 (catalog placeholder; not a CAS Registry 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/literature context)

• The name suggests a small-molecule inhibitor designed to engage two enzyme targets: acetylcholinesterase (AChE) and human carbonic anhydrase I (CA I). Dual inhibitors in this space often contain: (a) a cationic or H-bond–donor/acceptor motif capable of interacting with the AChE catalytic gorge (e.g., tertiary amines, quaternary ammonium surrogates, or aromatic cations), and (b) a zinc-binding group (ZBG) or hydrogen-bonding array suited to the CA I active site (e.g., sulfonamides, sulfamates, or heteroaryl donors/acceptors). (Literature/General)
• Without an explicit structure for this catalog item, no specific ring systems, functional groups, or stereochemical assignments can be confirmed. Please consult the product CoA/Spec Sheet for definitive identity attributes.

2D structure description

• Not provided for this item. If available in the CoA/Spec Sheet, a 2D depiction would typically highlight putative ZBGs for CA I and aromatic/cationic pharmacophores for AChE binding (Literature/General).

Synthetic Utility

This catalog item is offered as a research inhibitor for biochemical studies and is not positioned as a synthetic building block. Without a disclosed structure, meaningful discussion of functional-group transformations, protecting-group strategies, or named-reaction deployment is not applicable. For needs related to custom synthesis, analog design, or scaffold modification, please contact Aladdin Scientific with your project requirements.

Target Specificity

This section is primarily applicable to biological macromolecules such as antibodies. For this small-molecule research inhibitor, no antigen/epitope, clone, isotype, or species-reactivity data are relevant. Item-specific target potency/selectivity parameters (e.g., IC50, Ki against AChE or CA I) are not provided for this listing; please consult the CoA/Spec Sheet or contact Aladdin Scientific if such data become available.