iso-VQA-ACC , CAS No.I1443228

CAS: I1443228 Cat. No.: I1443228 Summenformel: C₂₉H₃₅N₇O₉ Molekulargewicht: 625.63

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

iso-VQA-ACC is a substrate for constitutive proteasome.

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Molekulargewicht: 625.63

Application Protocols

No tested applications or recommended protocols are provided for this item in the Product Data.

General HTS-use framework (not item-specific):

• Stock solutions: Prepare in anhydrous DMSO; aliquot to single-use to avoid repeated freeze–thaw.
• Plate handling: Use low-bind plates for hydrophobic compounds; equilibrate plates to assay temperature to minimize condensation.
• Controls: Include vehicle controls (matching DMSO%), positive/negative controls, and counterscreens to detect assay interference (fluorescence, redox cycling, aggregation).
• Data quality: Monitor Z′-factor and signal windows; verify concentration–response curve quality (Hill slope, minimum/maximum plateaus).

Consult the CoA/Spec Sheet or vendor technical notes for any item-specific protocols if they become available.

Biological Roles

Item-specific biological function

• Not specified for this item; no target, pathway, or mode-of-action information is provided in the Product Data.

General considerations for screening compounds (not clinical/medical)

• Until a molecular structure and annotation are provided, treat the compound as an uncharacterized research tool. Biological roles, if any, must be established experimentally.
• When used in biochemical or cell assays, evaluate:
  • Target engagement (biochemical potency, binding assays).
  • Off-target profiles (panel screening, counterscreens).
  • Physicochemical liabilities affecting assay readouts (fluorescence, redox activity, aggregation).
• For putative peptide-like or fluorogenic constructs, parameters such as protease susceptibility, cell permeability, and spectral properties would be essential—but such features are not confirmed for this item.

All uses are for research applications only. No clinical or diagnostic claims are made or implied.

Buffer Applications

This product is not a buffer reagent, and no buffer-system role is specified.

General practical notes for assay buffers with small-molecule stocks (not item-specific):

• Prepare concentrated stocks in DMSO, then dilute into the assay buffer of choice (e.g., HEPES, Tris, PBS) keeping final DMSO constant across wells (commonly 0.1–1% v/v).
• Include low levels of nonionic detergent (e.g., 0.01–0.05% Tween-20) if aggregation is suspected; confirm with control assays.
• Control pH and ionic strength to match the biological target requirements; pre-warm or equilibrate buffers to assay temperature to ensure consistent solubility.
• Filter buffers through 0.2 µm membranes when sterility or particulate-free conditions are required.

For any specific buffer compatibility, solubility, or stability data, consult the CoA/Spec Sheet when available.

Green Alternatives

Context

• Item-specific green metrics (E-factor, PMI, solvent class) are not available. The guidance below focuses on greener handling of small-molecule screening compounds.

Greener practices for preparation and assays (general guidance)

• Prefer DMSO over DMF/NMP for stock solutions when compatible with solubility and assay needs; DMSO is generally considered the greener choice among high-boiling polar aprotics.
• Minimize solvent volumes and waste by using high-density plate formats (384/1536-well) and acoustic dispensing where available.
• Avoid halogenated wash solvents when possible; substitute with ethanol, isopropanol, acetonitrile, or ethyl acetate for cleaning/processing steps.
• Implement solvent recovery for ACN/MeOH used in analytical HPLC/UPLC.

Comparison of common solvents (literature, general)

• DMSO: Broad solubility, lower toxicity vs. DMF/NMP; high boiling point, biodegradable potential; may require controlled disposal.
• DMF/NMP: Strong solvency but reproductive toxicity concerns; restrict use and ensure closed handling.
• MeOH/EtOH/IPA: Lower toxicity and easier recovery; balance with solubility limits for hydrophobic scaffolds.

Operational tips

• Use pre-aliquoted, single-use vials to reduce repeated freeze–thaw and wasted material.
• Digitally track inventory to avoid over-ordering and expiration-related disposal.

Pharmaceutical Uses

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

General notes (not item-specific; non-clinical):

• Screening compounds may serve as chemical tools in early discovery for target validation and SAR; they are not intended for human or veterinary use.
• If later considered for formulation research, compile complete CMC-relevant data: identity, purity profile (including isomers and residual solvents), solid form (salt, polymorph), and stability-indicating methods. Such activities require structure-specific information not provided here.
• No GMP status or regulatory filings are implied by this listing.

Physical Properties

Item-specific properties (specifications)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Purity/Grade: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point, boiling point, density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Water content, residual solvents, metal content, UV cut-off: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance for screening compounds (not item-specific)

• Many library compounds are supplied as solids or DMSO solutions and are often reconstituted in anhydrous DMSO to 1–50 mM for HTS; exact solubility is structure-dependent.
• Peptide-like or polar compounds tend to show good solubility in DMSO, DMF, and aqueous buffers with co-solvent (0.1–2% DMSO); hydrophobic scaffolds may require higher DMSO fractions or surfactants.

Practical notes

• If no solubility data are provided, start with small-scale solubility screens in DMSO, then titrate into assay buffer while maintaining a constant final DMSO percentage across wells (commonly 0.1–1% v/v in biochemical assays).
• Record solution stability (freeze–thaw tolerance, light sensitivity) empirically if not provided on the CoA.
• Always prioritize values on the CoA/SDS if later supplied; do not substitute literature values for specifications.

Quality and Grades

Item-specific quality information

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

How to interpret grades for screening compounds (general guidance)

• Research grade/library grade: Typically suitable for hit identification and tool-compound studies; purity commonly ≥90–95% by HPLC unless otherwise noted. Confirm by reviewing the batch CoA and chromatograms.
• Analytical data package may include: HPLC/UPLC purity, MS/HRMS, and optional NMR. Water/volatile content, residual solvents, and counter-ion content may be included for salt forms.

Practical recommendations

• For biochemical assays or cell-based screening, request or review the HPLC trace and mass spectrum to ensure batch consistency and absence of interfering impurities (fluorescent or reactive contaminants).
• If the compound is intended for follow-up SAR or in vivo tool development, consider re-purifying (if needed) and confirming identity via orthogonal methods (NMR, HRMS).
• Document lot numbers and retest intervals; some compounds degrade on storage or after repeated freeze–thaw.
• If stabilizers or form (free base vs. salt, hydrate/solvate) are relevant, they should be explicitly stated on the CoA; absent such statements, do not assume.

Reaction and Applications

Scope

• No item-specific reactivity or application notes are provided for iso-VQA-ACC. The following addresses typical use-cases for screening-library compounds.

Research applications (general guidance)

• High-throughput screening (HTS) and fragment/compound library evaluations in biochemical or cell-based assays.
• Assay development and optimization, including determination of potency (IC50/EC50), kinetic parameters, and selectivity profiling.
• Mechanistic follow-up: If the structure is available, in silico docking, chemoinformatics clustering, and SAR expansion can be performed.

Analytical and handling tips

• Prepare concentrated DMSO stocks, filter-sterilize if required by the assay (0.2 µm PTFE for organic stocks), and confirm concentration by UV or quantitative NMR when feasible.
• Track freeze–thaw cycles; consider single-use aliquots to maintain integrity.
• Evaluate compound interference liabilities (e.g., autofluorescence, aggregation, redox activity) using appropriate counter-screens and detergents (0.01–0.05% Tween-20/Pluronic F-127) as assay-appropriate.

If used as a synthetic probe (only if structure is provided later)

• Reagent-level applications (e.g., coupling, protection/deprotection) should only be attempted once functional groups and stability are confirmed from the CoA/SDS. Without structural data, no synthetic transformations are recommended.

Reaction Conditions

No reaction conditions are specified for iso-VQA-ACC, and the structure is not provided. Therefore, reagent-specific reaction guidance is not applicable.

General notes for handling as a screening compound solution (not item-specific):

• Stock preparation: Commonly 10–20 mM in anhydrous DMSO; adjust concentration to solubility and assay sensitivity. Verify concentration by UV or qNMR when feasible.
• Working solutions: Prepare immediately before use by diluting DMSO stocks into assay buffer, maintaining consistent final DMSO across samples/controls.
• Stability: Assess freeze–thaw robustness and short-term bench stability experimentally; protect from light and moisture if instability is suspected.

If the compound is later used as a synthetic reagent, develop conditions based on confirmed functional groups and literature precedents for those motifs. Without structural data, specific temperatures, catalysts, or yields cannot be provided.

Safety and Handling

Regulatory and hazard data

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

General laboratory precautions (not item-specific; defer to SDS)

• Handle as a research chemical of unknown toxicity. Use appropriate PPE: lab coat, safety glasses, and disposable nitrile gloves; upgrade PPE if aerosol/dust generation is possible.
• Work in a chemical fume hood when weighing solids, preparing stock solutions, or if volatile components/odors are present.
• Avoid inhalation, ingestion, and skin/eye contact. Prevent environmental release.
• Storage incompatibilities are unknown; segregate from oxidizers/acids/bases until specific compatibility is known from SDS.

First-aid overview (general guidance)

• Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical evaluation as needed.
• Inhalation: Move to fresh air; support breathing; seek medical attention.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Special risks and logistics

• Shipped cold (ice chest + ice pads). Avoid temperature excursions during receipt and logging.
• Unknown dust explosivity/peroxide formation potential; minimize dust/particulate formation and avoid unnecessary exposure.
• Always consult the product’s SDS for authoritative safety information once available.

Solvent Selection

Applicability

• Detailed solvent preferences for iso-VQA-ACC are not specified in the Product Data. The guidance below reflects general best practices for reconstituting diverse small-molecule library members.

General solvent hierarchy (general guidance)

• Primary: Anhydrous DMSO (common for initial stock solutions at 1–50 mM due to broad solvency and assay compatibility).
• Secondary: DMF, acetonitrile, methanol, ethanol for alternative stock preparation when compatible with the assay system.
• Aqueous: Dilute working solutions prepared by titrating DMSO stocks into buffer (HEPES, Tris, PBS) while maintaining uniform final DMSO (often 0.1–1%).

Considerations

• Polarity and ionization: If the compound contains ionizable groups (acidic/basic), partial salt formation may enhance aqueous solubility; verify stability.
• Light/oxidation sensitivity: Prepare and store stocks under inert gas and/or low light if instability is suspected; confirm by analytical QC after storage.
• Adsorption: Hydrophobic or amphiphilic compounds can adsorb to plastic; use low-bind plates/tubes or glass when needed.

Comparison (general, not item-specific)

• DMSO vs. DMF: DMSO is more assay-compatible and less volatile; DMF can improve solubility for very polar/peptidic scaffolds but is less preferred biologically.
• ACN/MeOH: Useful for HPLC and intermediate dilutions; higher volatility can aid solvent removal but may limit long-term storage of stocks.

Storage and Reconstitution

Item-specific storage and shipping

• Storage Conditions: Store at -20°C (as provided in Product Data).
• Shipped In: Ice chest + Ice pads.

Reconstitution (general guidance; not item-specific)

• Allow container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• Prepare concentrated stock in anhydrous DMSO (commonly 1–50 mM depending on solubility). If aqueous stocks are required, consider co-solvent systems and verify stability.
• Filter stocks if particulate is observed (0.2 µm PTFE for organic solutions).
• Prepare single-use aliquots to minimize freeze–thaw; label with concentration, solvent, lot, and preparation date.

Storage of solutions (general guidance)

• Store DMSO stocks at -20°C or -80°C, protected from light. Record and limit freeze–thaw cycles.
• Periodically re-check integrity (HPLC/UPLC-MS) if stored >3 months.

Research Use Note: For research use only. Always consult the product’s CoA and SDS, when available, for definitive storage stability, reconstitution solvent compatibility, and shelf-life information.

Structure and Identity

Overview

• Product Name: iso-VQA-ACC (SKU: I1443228)
• Category: Small molecules and compound libraries (research screening compound)
• CAS: I1443228 (catalog/internal identifier as 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.

Structural features

• Item-specific structural data (functional groups, ring systems, stereochemistry) are not provided in the Product Data.
• If structural information is supplied in a future CoA/SDS, typical descriptors to capture include: peptide or peptidomimetic motifs, fluorophore/quencher handles, protecting groups, stereocenters, and linker chemistries.

2D structure (descriptive)

• Not available from the current listing. For precise structural assessment (e.g., identifying electrophilic “warheads,” H-bond donors/acceptors, cLogP), please consult the Certificate of Analysis (CoA) or structure file when provided.

Identity best practices

• Verify identity against: exact mass (HRMS), purity trace (HPLC/UPLC), and proton/carbon NMR as available on the CoA.
• For screening workflows, record the vendor batch/lot and any provided structural file (SDF/MOL) to enable cheminformatics tracking and SAR analyses.

Synthetic Utility

Item-specific synthetic roles cannot be stated because no structural information is provided in the Product Data.

General guidance (not item-specific):

• If the structure becomes available and reveals functional handles (e.g., amines, carboxylates, haloarenes, activated esters), the compound could serve as a building block for diversification via amide coupling, Suzuki/Miyaura cross-coupling, reductive amination, or click reactions.
• For peptide-like scaffolds, late-stage functionalization (biotin/fluorophore tagging) or conjugation to solid supports may be possible, contingent on protecting group strategy and stability.
• Always confirm reactivity and stability through small-scale pilots and analytical monitoring (UPLC-MS), and adhere to the CoA/SDS constraints.

Target Specificity

Not specified for this item; no target, selectivity profile, or binding data are provided in the Product Data.

General guidance (not item-specific):

• If utilized in screening, determine primary activity (e.g., enzyme inhibition/activation, receptor modulation) and follow with orthogonal assays and counter-screens.
• Build a selectivity panel relevant to the target class (kinases, GPCRs, proteases, ion channels, etc.) to assess off-target liabilities.
• Record target annotations and assay conditions alongside lot information for reproducibility.