Antitumor agent-168 , CAS No.A1426631

CAS: A1426631 Cat. No.: A1426631 Fórmula: C₂₂H₂₂N₄O₃ Peso molecular: 390.44

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Antitumor agent-168 (compound 21b) disrupts the microtubule network in tumor cells leading to G2/M cell cycle arrest and apoptosis induction. Antitumor agent-168 inhibits MCF-7 growth with an IC 50 value of 1.4 nM.

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Peso molecular

390.44

Application Protocols

No tested applications are specified for this item. The following outlines general, non–item-specific practices for handling small-molecule screening compounds in cell-based or biochemical assays. Always adapt to your assay and consult the CoA/SDS.

General compound handling (not item-specific)

• Stock preparation: Dissolve the compound in anhydrous DMSO to 10 mM (or as solubility allows). Vortex and, if needed, brief sonication. Filter (0.22 µm PTFE) if compatible.
• Aliquoting: Prepare single-use aliquots (10–50 µL) to avoid freeze–thaw cycles; label with lot, concentration, and date.
• Serial dilution: Prepare intermediate plates (e.g., 10-point 3-fold) maintaining constant DMSO across all wells. Aim for final DMSO ≤0.1–0.5% v/v in biological assays unless validated otherwise.
• Controls: Include vehicle control (matching DMSO), positive control (if available for the pathway), and counter-screens to flag fluorescence/quenching or redox interference.
• Data quality: Use replicate wells and include plate-based QC (Z′-factor, signal window). Confirm hits by independent assay modalities.

Cautions

• Precipitation can cause artifactual loss of potency; visually inspect and, where possible, confirm by LC–MS of supernatants.
• Light/pH sensitivity and adsorption to plastics vary by structure; verify under your conditions.

Item-specific conditions and dilutions: Not specified for this item; refer to CoA/Spec Sheet.

Biological Roles

No target, pathway, or mechanism is specified for Antitumor agent-168. As a library compound labeled for antitumor research, it is intended solely for in vitro/in vivo laboratory exploration of cancer-relevant biology, without any medical or clinical use.

General research contexts (not item-specific)

• Cell proliferation and survival: Compounds in this category are commonly profiled against proliferation markers, apoptosis induction (e.g., caspase activation, Annexin V), and cell-cycle checkpoints.
• Oncogenic signaling: Pathways of interest include kinase cascades (MAPK/ERK, PI3K/AKT/mTOR), DNA damage response (ATM/ATR/CHK), and epigenetic regulators (HDACs, methyltransferases). Without structure/annotation, these are merely investigative directions.
• Resistance mechanisms: If activity is seen, comparative assays in isogenic models (e.g., knockout/overexpression of transporters or metabolic enzymes) can suggest liabilities such as efflux, metabolic instability, or target bypass.
• ADME-in-vitro: Basic assessments (microsomal stability, permeability in Caco-2/MDCK, plasma protein binding) can contextualize cellular potency versus exposure, but should be interpreted cautiously for an unannotated compound.

Important

• No therapeutic or diagnostic claims are made. Use strictly for research, under appropriate institutional approvals.
• For any target- or pathway-specific statements, consult the CoA/Spec Sheet or associated disclosure. Absent that, treat Antitumor agent-168 as an uncharacterized probe candidate.

Buffer Applications

This product is a small-molecule screening compound, not a buffering reagent. Consequently, it does not have a defined buffering range or classical buffer recipes.

Practical notes (general; not item-specific)

• If dissolving the compound into buffered media, select a buffer that is demonstrated to be inert in your readout (e.g., HEPES, PBS, Tris) and pre-validate compound stability in that buffer by LC–MS.
• Maintain constant co-solvent levels (e.g., DMSO 0.1–0.5% v/v across all wells) to avoid apparent potency shifts caused by solvent–buffer interactions.

Item-specific buffer properties: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

While structure-specific greener syntheses cannot be proposed here, greener usage practices can substantially reduce footprint in screening workflows.

Greener dissolution and assay practices (general; not item-specific)

• Prefer aqueous-compatible stock systems that minimize high-boiling polar aprotics. Where feasible, use ethanol as a co-solvent instead of DMF or NMP, and keep DMSO to the lowest assay-tolerated level (often ≤0.1–0.5%).
• Miniaturize: Shift from 96- to 384- or 1536-well plates to reduce solvent and reagent consumption per data point.
• Closed-loop solvent handling: Capture and segregate DMSO/ACN waste for energy-efficient distillation/recycling programs where available.
• Avoid unnecessary lyophilizations and repeated freeze–thaw by preparing single-use aliquots.

Solvent consideration (general comparison)

• DMSO: Excellent solvency; not particularly hazardous but energy-intensive to dry; manage waste responsibly.
• Ethanol (renewable): Lower toxicity profile; often acceptable in biochemical assays at ≤0.5% v/v; may reduce precipitation risk upon aqueous dilution compared to ACN.
• Acetonitrile: Lower viscosity and easier removal; use judiciously in biology due to cytotoxicity; favor for LC workflows where needed.

Documentation

• Record solvent choices, plate formats, and quench protocols; these often drive the majority of the environmental footprint in HTS and are straightforward to optimize.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing application is provided for this item.

• Regulatory/compendial: Not specified for this item; refer to CoA/Spec Sheet.
• Formulation role: Not applicable—this compound is provided for research screening and method-development activities only.

Permissible research uses (general; not item-specific)

• Analytical reference: May serve as an internal or system-suitability control in discovery-phase analytical methods once identity and purity are documented by CoA.
• Preformulation exploration: If biological activity is observed, basic solubility and stability studies (pH/oxidation/photolysis) can inform feasibility for further discovery work. These activities remain research-only and non-clinical.

Important compliance note

• For research use only. Not for human or veterinary use, not for diagnostic procedures, and not for incorporation into products intended for clinical development without appropriate qualification and regulatory assessment.

Physical Properties

Item-specific physico-chemical data have not been provided for Antitumor agent-168.

Item-specific values

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density / refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile (water/organic): Not specified for this item; refer to CoA/Spec Sheet.
• logP / pKa: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice; not item-specific)

• Many screening library compounds are supplied as solids and are most reliably dissolved in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). Ethanol or DMF can be considered as alternates for poorly soluble or highly lipophilic entities.
• If aqueous use is intended, co-solvents and surfactants (e.g., ≤0.5% DMSO + 0.01–0.05% nonionic detergent) are occasionally used to mitigate precipitation; pre-validate in your assay system.
• Always determine the solubility and stability of the specific lot under your intended conditions (temperature, pH, light exposure) by a small-scale test (visual clarity, LC/UV/MS).

Important: Do not infer any numerical specification from this guidance; obtain definitive values from the CoA/Spec Sheet for your lot.

Quality and Grades

Item-specific grade/purity are not listed in the Product Data.

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

Context for compound library materials (general; not item-specific)

• Compound library entries are typically QC’d by LC or LC–MS for identity and purity. Common research-grade expectations are UV/HPLC purity ≥95% with MS confirmation; some discovery libraries provide NMR snapshots. These are general practices only—do not assume they apply to this item without checking the CoA.
• Stabilizers/salts: Some screening compounds are supplied as salts (e.g., HCl, TFA) to improve handling or stability. The presence of salt, residual solvents, or counterions affects calculated molecular weight and solubility—verify on the CoA before preparing stocks or dosing by molarity.
• Optical/UV cleanliness: If using the compound in spectroscopic or high-sensitivity assays, request UV cutoffs or impurity profiles as needed. In the absence of data, establish your assay background empirically.

Recommendations

• Request and file the lot-specific CoA and SDS before first use.
• If purity is below your method’s tolerance, consider a quick polish (e.g., prep-HPLC) and re-characterize prior to screening critical assays.

Reaction and Applications

This product is supplied as a screening/decorated small-molecule library entry rather than a synthetic reagent; no structure-dependent reactivity is available from the Product Data. Accordingly, conventional synthetic “reaction applications” (e.g., coupling, reductions) are not applicable without the disclosed structure.

Discovery applications (general; not item-specific)

• Phenotypic screening: Evaluate cellular phenotypes related to proliferation, apoptosis, DNA-damage responses, or stress pathways using dose–response curves and appropriate controls.
• Target discovery: If activity is observed, follow up with chemoproteomics, CETSA/thermal shift, DARTS, or CRISPR-based modifier screens to suggest target engagement pathways.
• SAR development: Upon structure disclosure (via CoA or under CDA), analog mining and substructure searches can support preliminary SAR rationalization.
• Orthogonal confirmation: Confirm hits with independent assay modalities (e.g., biochemical enzyme assay vs. cell-based reporter) to mitigate assay interference.

Assay design tips

• Control for aggregator behavior (detergent supplementation, dynamic light scattering) and redox cycling. Include pan-assay interference (PAINS) filters only as a guide, not as exclusion criteria, once the structure is known.
• Validate chemical stability under assay conditions (light, pH, redox, metal content) by LC–MS time course to distinguish pharmacology from decomposition artifacts.

Reaction Conditions

Reaction conditions are not applicable because the Product Data do not disclose the structure or intended synthetic transformations for Antitumor agent-168.

• Solvents, catalysts, temperatures, and yields: Not specified for this item; refer to CoA/Spec Sheet if synthetic context is later provided.

General note (not item-specific)

• If you plan to derivatize once the structure is known, establish stability-indicating LC–MS methods and perform a small DoE to map solvent, temperature, and pH limits before scaling any transformation.

Safety and Handling

Hazard classification for this specific item is not provided in the Product Data. Treat as a laboratory chemical of unknown toxicity and follow prudent practices.

Item-specific safety data

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

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

• PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Handle solids and powders in a fume hood to avoid inhalation of dust/aerosols.
• Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling. Do not pipette by mouth.
• Storage incompatibilities: In the absence of structure-specific data, segregate from strong oxidizers, acids, and bases. Keep container tightly closed to limit moisture uptake and contamination.
• Spill response: Avoid dust generation; collect mechanically or with damp disposable towels; dispose of according to institutional hazardous waste procedures.
• First aid (overview): If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth, seek medical attention. Always bring the SDS when seeking medical care.

Storage and shipping

• Storage: Store at -20°C (per Product Data). Protect from repeated freeze–thaw by aliquoting if solution stocks are prepared.
• Shipping: Shipped in an ice chest with ice pads (per Product Data).

Solvent Selection

Because the structure is not disclosed here, select solvents empirically with priority on compatibility with your assay and the compound’s observed solubility and stability.

General strategy (not item-specific)

• Primary stock solvent: DMSO is the default for diverse small molecules due to broad solvating power and aqueous miscibility at low percentages.
• Alternatives: Ethanol (anhydrous), DMF, or acetonitrile can be used where DMSO interferes with readouts. Validate assay tolerance for each (e.g., final ≤0.1–0.5% v/v).
• Aqueous use: Transition stocks into assay buffer by serial dilution to minimize precipitation. Gentle warming (≤37°C) and brief sonication may help; filter through 0.22 µm if compatible.
• pH-driven solubilization: If the molecule is ionizable (unknown here), modest pH adjustment can aid solubility. Avoid extreme pH unless stability data support it.

Comparison notes (general)

• DMSO: highest solvency; may affect membrane integrity or enzyme activity at >1%.
• Ethanol: good solvency for many lipophiles; higher volatility; often tolerated up to 0.5% in cell assays.
• DMF/ACN: strong solvents; ensure biocompatibility if used in biological assays; ACN has lower boiling point for rapid removal in chemistry workflows.

Action items

• Perform a small-scale solubility screen across DMSO, EtOH, ACN, and buffer.
• Record and standardize the solvent system used with this item/lot for reproducibility.

Storage and Reconstitution

Storage

• Store at -20°C (per Product Data). Keep tightly sealed in the original container. If repeated access is expected, consider storing desiccated and protected from ambient humidity.
• Shipped in an ice chest with ice pads (per Product Data). Inspect upon receipt; if warmed, allow to equilibrate in a desiccator before opening to minimize moisture ingress.

Reconstitution (general; not item-specific)

• Solvent choice: In the absence of structure-specific guidance, dissolve in anhydrous DMSO to make a concentrated stock (e.g., 10–50 mM) subject to demonstrated solubility.
• Technique: Bring vial to room temperature in a desiccator, quickly weigh, add pre-warmed solvent if needed, vortex/sonicate briefly to fully dissolve.
• Aliquoting: Dispense single-use aliquots; store aliquots at -20°C to -80°C to avoid multiple freeze–thaw cycles.
• Stability checks: Verify concentration and integrity by UV/LC–MS after initial dissolution and after defined storage intervals.

Item-specific details

• Appearance, water content, stabilizers, salt form, and solution stability: Not specified for this item; refer to CoA/Spec Sheet.

Research Use Note

• For research use only.

Structure and Identity

This listing is part of Aladdin’s small-molecule/compound library offerings; the specific chemical identity for Antitumor agent-168 is not disclosed in the Product Data and may be proprietary or library-coded.

• SKU: A1426631
• Product Name: Antitumor agent-168 (library code)
• CAS: A1426631 (internal/catalog identifier; not a registered CAS number)
• Chemical Name: Not specified for this item; refer to CoA/Spec Sheet.
• 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

• 2D/functional groups: Not specified for this item; refer to CoA/Spec Sheet.
• Stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

Notes for researchers

• Compound library entries are commonly delivered with a certificate providing structure (when disclosed), mass data, and purity; please consult the accompanying documentation or request the CoA to obtain definitive identity information before structure-dependent work (e.g., SAR, docking, or synthesis planning).

Synthetic Utility

Synthetic applications cannot be described without the compound’s disclosed structure and functional group content.

• Key functional groups: Not specified for this item; refer to CoA/Spec Sheet.
• Protecting-group strategies / reactivity: Not applicable in the absence of structure.

General advice (not item-specific)

• If the structure is subsequently disclosed and synthetic derivatization is intended (for SAR or linker attachment), first confirm the absolute configuration (if chiral) and functional group tolerance by small-scale test reactions. Maintain an archival sample of the unmodified lot for analytical cross-reference.
• For bioconjugation or immobilization, identify latent handles (amines, carboxyls, halides) and verify their non-essentiality to bioactivity via activity retention tests post-modification.

Target Specificity

No target, selectivity profile, or mechanism of action is provided in the Product Data.

• Primary target(s): Not specified for this item; refer to CoA/Spec Sheet.
• Off-targets / selectivity windows: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not applicable.

Guidance (general; not item-specific)

• Upon observing biological activity, pursue orthogonal target engagement methods (thermal shift, CETSA, pull-down with immobilized analogs, or chemical proteomics) to build a specificity narrative before advancing studies.