AC2 selective-IN-1 , CAS No.A1433351

CAS: A1433351 Cat. No.: A1433351 Formula: C₄₁H₄₇N₈O₈P Molecular Weight: 810.83

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AC2 selective-IN-1 (compound 14) is a? potent ( IC 50 =4.45 μM), non-toxic, and selective mAC2 inhibitor.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

Molecular Weight

810.83

Application Protocols

Item-specific facts (from Product Data)

• Tested applications, assay types, and recommended dilutions/concentrations: Not specified for this item.

General workflow suggestions (for planning only; not item-specific recommendations)

• Stock preparation: Prepare a 10–50 mM DMSO stock if solubility permits; filter only if validated to avoid analyte loss.
• Dose–response: Design 10-point 1:3 serial dilutions covering at least 3 logs of concentration around the expected potency. Keep final DMSO ≤0.1–1% v/v.
• Controls: Include vehicle control, positive control (orthogonal chemotype if available), and negative control/inactive analog.
• Data quality: Monitor Z’ factor in HTS, incorporate replicates, and use non-specific binding blockers (BSA/surfactant) where appropriate.

Note

• Because no application parameters are provided for AC2 selective-IN-1, users must establish and validate protocols within their assay systems.

Biological Roles

Item-specific facts (from Product Data)

• Target specificity, biological function, and pathways are not specified for this item.

General guidance for small-molecule tool compounds

• Selective inhibitors are used to modulate biochemical pathways to elucidate target function, validate mechanisms, and support target identification via phenotypic rescue or chemoproteomics.
• Typical studies include: determining IC50/Ki in enzyme assays; establishing selectivity panels across isoforms or related protein families; mapping signaling effects via phospho-proteomics; and temporal control of pathway activity in cell lines or primary cells.
• Off-target assessment: Counter-screens (e.g., hERG, CYPs, kinome/GPCR panels as relevant) help contextualize observed biology.
• Cellular considerations: Evaluate compound permeability, efflux liability, and potential assay interference (autofluorescence, redox activity). Confirm on-target action using genetic tools (siRNA/CRISPR) where feasible.

Important note

• Because no specific biological target or role is provided here, any functional claims must be established empirically by the end-user. Consult the CoA/Spec Sheet or associated literature if a defined target for AC2 selective-IN-1 is disclosed.

Buffer Applications

• This product is a small-molecule research compound, not a buffering agent. No buffer system parameters (pKa, buffering range, ionic strength contributions) are provided.
• Practical note: When preparing assay buffers containing small-molecule inhibitors, maintain low organic cosolvent (typically ≤1% v/v DMSO or ethanol) and include inert protein (e.g., 0.1% BSA) or nonionic surfactant (0.01–0.05% Tween-20) to reduce nonspecific binding and aggregation. Verify compound stability at the working pH and temperature.
• Item-specific buffer recipes or compatibility are not specified for this product; refer to your assay’s validated conditions.

Green Alternatives

Context

• This product is a small-molecule research compound rather than a bulk solvent or reagent; “green alternatives” most directly relate to solvent and purification choices during handling or any custom synthesis/scale-up.

Greener handling considerations (general)

• Stock solutions: Prefer ethanol or water/ethanol mixtures over high-boiling polar aprotic solvents when solubility allows, to reduce worker exposure and environmental burden. Keep DMSO content as low as is consistent with solubility and assay design.
• Assay media: Use buffered aqueous systems and minimize organic co-solvent below 1% v/v where possible.
• Purification: If you purify or modify the compound in-house, consider greener eluent systems (e.g., EtOAc/heptane instead of dichloromethane; EtOH/water in place of MeCN for preparative LC, where resolution allows).
• Waste: Segregate halogenated from non-halogenated waste; scale experiments appropriately to minimize waste generation from screening campaigns.

Comparison snapshot (generic)

• Conventional: DMSO stocks; MeCN/water (0.1% TFA) for LC; DCM/MeOH for flash.
• Greener tilt: EtOH or aqueous-ethanol stocks; EtOH/water or MeOH/water (buffered) for LC; EtOAc/heptane or cyclopentyl methyl ether (CPME) blends for flash.

Note

• No item-specific formulation or solvent data are provided; adapt these general principles to your lab’s green chemistry policies and the compound’s actual solubility/stability.

Pharmaceutical Uses

• No pharmacopeial status, excipient role, or formulation use is specified for this item; it is sold for research use only.
• General context: Discovery compounds may be formulated for preclinical research to explore exposure–response relationships. Typical vehicles include aqueous buffers with minimal DMSO/ethanol, PEG400/saline mixtures, or cyclodextrin-based solubilizers. Such use requires internal safety review and is outside the scope of this catalog entry.
• GMP/clinical use: This product is not intended for diagnostic, therapeutic, or GMP manufacturing applications. No clinical claims are made.
• If translational formulation or stability data are needed, request extended characterization (salt form, polymorph, hygroscopicity, residual solvent profile) via a custom order, as none are specified here.

Physical Properties

Item-specific facts (from Product Data)

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / boiling point / density / refractive index / pKa / logP: Not specified for this item; refer to CoA/Spec Sheet.

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

• Solubility: Many discovery compounds are formulated as DMSO stock solutions (10–50 mM). If aqueous use is required, co-solvents (DMSO ≤1–2% v/v in final assay), surfactants (0.01–0.05% Tween-20), or pH adjustments may help, subject to compound stability.
• Stability: Aromatic/heteroaromatic inhibitors are often stable as dry powders if protected from moisture and light; hydrolysis-prone functionalities (esters, imides, acyl halides) may require desiccation and low temperature.
• UV/vis: Chromophore-containing scaffolds typically absorb in the UV (200–350 nm); verify to avoid interference in spectrophotometric assays.

Best practice

• Determine empirical solubility in intended media (buffered saline, culture media, enzyme buffer) and confirm by visual inspection and LC–UV/LC–MS.
• Record any observed polymorphism or hydrate formation during handling/purification.

Quality & Grades

Item-specific facts (from Product Data)

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

How to interpret grades for discovery compounds (general guidance)

• Screening/Library grade: Typically intended for biochemical/cellular assays; often accompanied by LC–MS purity and UV purity data. When unspecified, request LC–UV purity (e.g., at 254 nm) and MS confirmation, and check for single major peak and correct mass.
• HPLC grade solvents vs compound grade: “HPLC grade” refers to solvent quality, not compound purity. For compounds, look for “≥95% (HPLC)” or higher, NMR trace, and residual solvent profile on the CoA.
• Identity confirmation: Prefer dual-method confirmation (LC–MS + 1H NMR). For chiral entities, inquire about enantiomeric excess (ee) or diastereomeric ratio (dr) if relevant to your assays.
• Impurities and stabilizers: If stabilizers or salt forms are used (e.g., TFA salt), they should be declared on the CoA; none are specified here.

Recommendations

• Upon receipt, verify integrity by quick LC–MS. Establish in-house acceptance criteria (e.g., purity threshold, adduct profile) aligned to your screening cascade.
• For SAR work, maintain batch traceability (lot-to-lot CoAs) to correlate biological data with material quality.

Reaction & Applications

Item-specific facts (from Product Data)

• Manufacturer applications: Not provided.

Relevance to chemical research (general)

• AC2 selective-IN-1 is listed under small molecules/compound libraries. Such compounds are typically used as chemical probes or screening hits to interrogate biological targets and pathways in biochemical or cell-based assays.
• These molecules are generally not used as stoichiometric reagents or catalysts in synthetic transformations. Therefore, classic reaction families (e.g., cross-coupling, reductions) are not the primary application domain.

Best practices for use as a research probe

• Establish target engagement assays (biochemical enzymatic readouts, thermal shift, CETSA, or target occupancy by MS) to confirm on-target effects.
• Perform orthogonal assays to exclude assay artifacts (fluorescence interference, redox cycling, aggregation). Incorporate detergent and evaluate concentration–response curves for Hill slope anomalies.
• Assess stability in assay buffer and microsomes (if relevant) to ensure exposure during experiment.

Controls and comparators

• Use a negative control (inactive analog) and, if available, a tool compound with a distinct chemotype for the same target to triangulate mechanism.

Documentation

• Report exact lot, stock concentration, co-solvent percentage, and exposure time alongside biological results for reproducibility.

Reaction Conditions

• Not typically applicable. This product is a research compound for biological assays rather than a reagent used in chemical reactions.

General analytical/handling conditions (helpful to end-users)

• Solution preparation: Prepare concentrated stocks in a suitable solvent (often DMSO) under ambient conditions unless the CoA/SDS indicates sensitivity. Confirm concentration by LC–UV or LC–MS.
• Stability checks: Incubate the compound in intended assay buffer at experimental temperature (e.g., 25–37°C) and monitor by LC–MS over time to detect hydrolysis/oxidation.
• Adsorption/precipitation: Evaluate nonspecific binding to plastics by comparing glass vs polypropylene vials; inspect for precipitation upon dilution into aqueous media.

Note

• No reaction temperatures, catalysts, or yield data are applicable or provided for this item.

Safety & Handling

Item-specific facts (from Product Data)

• GHS classification, signal word, H-statements, pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −20°C (per product data). Shipped in ice chest with ice pads.

General laboratory guidance (defer to SDS for authoritative information)

• Personal protective equipment: Wear lab coat, safety glasses, and suitable gloves (e.g., nitrile). Handle powders/solutions in a fume hood to minimize inhalation and exposure.
• Incompatibilities: Unknown for this specific item. As a precaution, avoid strong oxidizers/reductants, strong acids/bases, and reactive metals until compatibility is known.
• Hygiene: Avoid contact with skin and eyes. Do not pipette by mouth. Wash thoroughly after handling. Prevent aerosol formation when weighing.
• First aid (generic overview): If inhaled—move to fresh air. Skin contact—wash with soap and water. Eye contact—rinse cautiously with water for several minutes. Ingestion—rinse mouth and seek medical advice. Bring the SDS to medical personnel.
• Spill response: Absorb small spills with inert material (vermiculite, silica). Avoid environmental release; collect for chemical waste disposal.
• Waste: Dispose of according to institutional and local regulations for organic research chemicals.

Special risks

• No evidence provided for peroxides, volatility, or self-reactivity—consult the SDS upon receipt for definitive hazard classification and any unusual hazards.

Solvent Selection

Item-specific facts (from Product Data)

• No solubility or solvent preference is specified; refer to CoA/Spec Sheet.

General selection guidance for small-molecule inhibitors (literature/generic)

• Stock solutions: DMSO is the default solvent for many screening compounds due to broad solvating power and biological compatibility at ≤0.1–1% v/v in assays.
• Alternative solvents: DMF and NMP offer similar solvency but can be more cytotoxic; ethanol or isopropanol may work for moderately lipophilic scaffolds; PEG400 or Captisol can help formulate hydrophobic entities for in vivo research (note: this product is for research use only; follow your institution’s approvals).
• Aqueous vehicles: Combine a small co-solvent fraction (e.g., 0.5–2% DMSO or EtOH) with buffer and optional nonionic surfactant (0.01–0.05% Tween-20) to maintain supersaturation while minimizing precipitation.
• pH effects: Weak acids dissolve better at higher pH; weak bases at lower pH—ensure pH changes do not degrade the compound.

Practical tips

• Filter sterilize solutions only if the compound is proven filter-stable; adsorptive losses can be significant on some membranes (prefer PTFE for organic stocks, PVDF/nylon for mixed media).
• Verify concentration by UV or LC–MS using an extinction coefficient or external standard; avoid relying solely on gravimetric preparation for poorly soluble materials.

Storage & Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at −20°C.
• Shipping: Ice chest with ice pads.

General handling guidance (literature/generic)

• Upon receipt: Allow to reach room temperature in a desiccated environment before opening to prevent condensation. Reseal promptly under dry conditions.
• Light/moisture: In absence of specific data, store protected from light and moisture as a precaution. Use desiccant and light-resistant containers when feasible.
• Reconstitution: For poorly water-soluble compounds, prepare concentrated stocks in dry DMSO (or alternative validated solvent). Vortex and, if needed, sonicate briefly to aid dissolution; avoid heating unless stability is confirmed.
• Aliquoting: Divide stock into single-use aliquots to minimize freeze–thaw cycles. Record solvent, concentration, and preparation date.
• Working solutions: Prepare freshly before use; verify absence of precipitation after dilution into aqueous buffers. Discard if turbidity or color change is observed.

Expiration and stability

• No item-specific shelf-life or stability data are provided. For research planning, re-test identity/purity by LC–MS/UPLC at regular intervals (e.g., every 6–12 months) if stored long-term.

Structure & Identity

Item-specific facts (from Product Data)

• Product name: AC2 selective-IN-1 (SKU: A1433351)
• CAS: A1433351 (catalog placeholder; no public CAS provided)
• 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.

General chemistry notes (literature/generic)

• The name suggests a small-molecule inhibitor designed to be selective for a defined target (“IN-1” often denotes an inhibitor; “AC2 selective” implies target selectivity within a protein family or isoform set). Exact target and scaffold are not provided here.
• Without a structure, stereochemistry, ring systems, and functional groups cannot be described for this specific item.

How to reference identity in your records (practical guidance)

• Cite the Aladdin SKU (A1433351) and product name exactly as listed when recording screening results.
• Retain the batch-specific CoA to capture definitive identifiers (formula, exact mass, structural string) for reproducibility, LC–MS method setup, and spectral library entries.

Synthetic Utility

• As listed, AC2 selective-IN-1 is a finished small-molecule tool compound and not typically employed as a reagent, catalyst, or building block in synthesis.
• Without a disclosed structure, we cannot comment on functional group handles (e.g., halides, boronates, amines) or derivatization strategies that would enable analog synthesis.
• If analog generation or bioconjugation is desired, obtain the structural information (SMILES/InChI) and assess the scaffold for late-stage diversification opportunities (e.g., Suzuki/Chan–Lam couplings, amide formations, sulfamide linkages), paying attention to protecting-group compatibility and heteroaromatic reactivity.
• For analytical support of any custom modifications, develop LC–MS methods (gradient, ionization mode) once the formula and expected fragments are known. None of these specifics are available for the present item.

Target Specificity

Item-specific facts (from Product Data)

• Target/isoform selectivity, binding mode, Kd/IC50, and off-target profile: Not specified for this item; refer to CoA/Spec Sheet or associated literature if available.

General considerations (literature/generic)

• When a compound is described as “selective,” confirm selectivity in your system using a relevant panel (e.g., isoforms within the same family) and orthogonal assays (biochemical vs cellular readouts).
• Apply counterscreens for assay interference (fluorescence, redox, aggregation) and related protein families to build a robust selectivity narrative.
• If a primary target is disclosed in future documentation, consider CETSA/DSF, cellular target engagement assays, and chemoproteomic pulldown to validate specificity under physiological conditions.