Tivumecirnon - ≥99% , CAS No.2174938-78-2

CAS: 2174938-78-2 Cat. No.: T650466 Fórmula: C₂₄H₂₇Cl₂F₃N₆O Peso molecular: 543.41 PubChem CID: 134210715

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Tivumecirnon (FLX475) is a potent CCR4 antagonist that blocks regulatory T cells that interfere with effective antitumor immune responses and has antitumor activity.

Form:Solid

Specifications

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Tivumecirnon (FLX475) is a potent CCR4 antagonist that blocks regulatory T cells that interfere with effective antitumor immune responses and has antitumor activity.

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.

Pureza

≥99%

Nombres e identificadores

Sonrisas canónicas

C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO

Isómeros SMILES

C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO

PubChem CID

134210715

Peso molecular

543.41

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (184.02 mM; Need ultrasonic)

Application Protocols

No item-specific tested applications or protocols are provided in the Product Data. The following general procedures apply to small-molecule screening compounds.

Stock preparation (general)

• Allow the vial to equilibrate to room temperature in a desiccated environment before opening to prevent moisture condensation.
• Prepare a concentrated DMSO stock (e.g., 10–50 mM) using analytical balance and calibrated volumetrics. Vortex and, if needed, sonicate gently.
• If particulate persists, 0.2 µm PTFE filtration can be used for solution clarification when compatible with the solvent.

Working solutions (general)

• Perform serial dilutions (1:3–1:10) in DMSO or assay buffer to achieve desired concentration ranges.
• Maintain final DMSO ≤0.5–1% v/v in live-cell assays and ≤2% v/v in biochemical assays unless validated otherwise.
• Include appropriate vehicle controls and, where applicable, positive/negative controls.

Plate handling

• Use low-bind tubes/plates to minimize adsorption losses for hydrophobic chemotypes.
• Seal plates to limit evaporation; equilibrate to assay temperature prior to readout.

Documentation

• Record lot number, preparation date, stock concentration, solvent, and storage conditions in ELN/LIMS.

These are general recommendations; adapt to your assay SOPs. No application performance is claimed for this item.

Biological Roles

Item-specific biological target(s), pathway engagement, and mode of action are not provided in the Product Data for Tivumecirnon. No mechanistic or pharmacological claims are made here. This product is for research use only.

General considerations for small-molecule library members

• In discovery workflows, compounds may be used as putative probes to interrogate biochemical pathways contingent on empirical activity in validated assays.
• Confirm any observed activity with counter-screens to exclude assay artifacts (fluorescence interference, redox cycling, aggregation). Employ detergent controls and light filters as appropriate.
• If target engagement is suspected, deploy orthogonal biophysical methods (DSF, ITC, SPR, MST) and chemical proteomics for on-/off-target profiling.
• Establish selectivity panels across target families (e.g., kinases, GPCRs, nuclear receptors) as relevant to your program; no target class is specified for this item.
• Assess cytotoxicity (e.g., resazurin, CellTiter-Glo) alongside primary endpoints to distinguish specific effects from general cell stress.

Data management

• Record full metadata: batch/lot, stock concentration, solvent, plate map, and timestamps to ensure reproducibility and enable SAR if analogs are explored.

Note: Any biological roles must be determined experimentally by the end user; none are asserted or implied for this catalog listing.

Buffer Applications

Tivumecirnon is not a buffering agent. No item-specific buffer systems or pKa data are provided in the Product Data.

General guidance for preparing assay solutions (literature/general)

• Prepare a primary DMSO stock (e.g., 10–50 mM, as solubility permits), then dilute into the assay buffer with thorough mixing.
• Keep final DMSO ≤0.5–1% v/v for most cell assays and ≤2% v/v for many biochemical assays (optimize per protocol).
• Typical assay buffers include:
  • PBS (pH 7.2–7.4) for general cell handling.
  • HEPES (pH 7.2–7.6) for temperature-stable pH control.
  • Tris (pH 7.0–8.5) for enzymology where compatible.
• If precipitation occurs on dilution:
  • Add compound stock slowly with constant agitation.
  • Warm gently (≤37 °C) if thermally stable.
  • Use minimal amounts of cosolvent or a compatible solubilizer (e.g., 0.01% Tween 80), after validating assay tolerance.

Item-specific buffer recipes or pKa values are not available; refer to your assay’s SOPs and the compound’s CoA for compatibility notes if provided.

Green Alternatives

Because Tivumecirnon is a discrete small-molecule library compound (not a bulk solvent or reagent), “green alternative” considerations mainly concern solvent choices and handling practices during dissolution, assay preparation, and analytics.

Greener solvent options (general)

• Prefer water-based buffers with minimal organic cosolvent when assay design allows.
• If an organic stock is required, consider:
  • Bio-based or lower-toxicity solvents such as ethanol or 2‑propanol where compatible with the assay and solubility.
  • Use acetonitrile judiciously for LC–MS sample prep due to favorable waste profile vs. chlorinated solvents.
  • Avoid halogenated solvents unless necessary for stability or analytical specificity.

Process and waste minimization

• Prepare high-concentration master stocks (as solubility permits) and dispense by acoustic or low-volume liquid handlers to reduce waste.
• Adopt microscale assay formats (384/1536‑well plates) and automated sealing to limit evaporation and exposure.
• Segregate DMSO- and MeCN-containing waste streams for efficient disposal; avoid chlorinated waste generation when possible.

Comparison snapshot (general)

• DMSO: high solvency, good safety profile relative to many aprotic solvents, but challenging to evaporate and hygroscopic.
• Ethanol: renewable and lower hazard; limited solvency for some hydrophobic chemotypes.
• MeCN: excellent for analytics; toxicity manageable with proper controls; favorable combustion byproducts vs. DMF/DMAC.

Item-specific green data are not provided; consult internal EHS for campaign-level solvent policies.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation specifications are provided for Tivumecirnon in the Product Data.

Permitted context for this catalog item

• Supplied strictly for research use only. Not for human or veterinary use, and not intended for clinical or diagnostic applications.

General R&D roles for small molecules (non-clinical; literature/general)

• Analytical reference standard in method development (LC–MS/UPLC) and stability‑indicating assays when supported by appropriate qualification data.
• Discovery research tool for in vitro biology, target validation, and SAR exploration within preclinical laboratories.
• Formulation feasibility studies (preclinical): preliminary solubility screening (cosolvents, pH, cyclodextrins) to support in vivo method development in animal models, subject to institutional approvals.

Compliance considerations

• If used as a reference material, document purity assignment methodology (e.g., mass balance, qNMR) and maintain chain of custody and storage records.
• For GLP or regulated studies, ensure the material is appropriately qualified for the intended context (none implied by this listing) and supported by the necessary documentation (CoA, SDS).

Physical Properties

Item-specific physico-chemical data are not provided in the Product 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 applicable/unknown for solids; not specified for this item; refer to CoA/Spec Sheet.
• pKa / logP / logD: Not specified for this item; refer to CoA/Spec Sheet.
• Aqueous solubility: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility in common organic solvents (DMSO, DMF, ethanol, MeOH): Not specified for this item; refer to CoA/Spec Sheet.

General chemistry guidance (literature/general)

• For discovery compounds with unknown solubility, begin with small-scale solvent screening (e.g., DMSO at 10–50 mM; DMF or ethanol as alternates), then dilute into assay buffers maintaining ≤1% v/v organic cosolvent to minimize biological interference.
• If the compound is a free base/acid, solubility can sometimes be improved by forming appropriate salts (e.g., HCl for amines; sodium salts for carboxylic acids) provided this does not alter the intended use.
• Avoid heat-assisted dissolution unless thermal stability is confirmed by DSC/TGA or literature precedent.

Quality and Grades

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

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

General notes on grades for small-molecule library compounds (literature/general)

• Screening compounds are commonly supplied at >95% purity by HPLC/UPLC with structure verified by NMR and HRMS/LC–MS; however, actual specifications are batch-dependent and must be confirmed on the CoA.
• Low levels of residual solvents, inorganic salts, or formers (e.g., TFA) may be present depending on synthesis and isolation; chromatography and drying conditions influence these.
• If a salt form is provided, label and calculations should be based on the salt’s molecular weight; free‑base/free‑acid conversion factors should be documented.
• For bioassay work, consider additional internal QC (orthogonal HPLC methods, qNMR) if the campaign is sensitive to trace impurities or is driven by strict hit-qualification criteria.

Stabilizers and additives

• None are specified for this item. If stabilizers or formers are present in a batch, they will be disclosed on the CoA and SDS along with handling implications (e.g., light/moisture sensitivity).

Reaction and Applications

Item-focused use

• Based on category placement in a small-molecule/compound library, Tivumecirnon is intended primarily for screening, tool-compound evaluation, and reference material workflows rather than as a synthetic reagent.

Practical applications in discovery (general guidance)

• Biochemical/cell-based screening: Prepare DMSO stocks (e.g., 10 mM), execute serial dilutions, and assess activity in validated assay panels. Track batch IDs and exact concentrations for reproducibility.
• Mechanism/target deconvolution: If a putative target is known from internal studies, support with orthogonal assays (biophysics, CETSA, PROTAC competition, CRISPR KO/knockdown).
• ADME profiling: Solubility, permeability, microsomal stability, and protein binding should be determined experimentally; none are specified for this item.
• Analytical reference: Use for LC–MS method development, retention-time indexing, and stability‑indicating assays, provided a qualified reference standard and characterization data are available on the CoA.

Not typically applicable

• Use as a stoichiometric reagent, ligand, or catalyst is not typical for library members unless structure-driven reactivity is established; no such details are provided for this item.

Reaction Conditions

This section generally covers reagent use in chemical synthesis. Tivumecirnon is supplied as a small-molecule library compound rather than a reagent; the Product Data do not provide reaction-use parameters.

• Catalysts, temperatures, solvents, and yields: Not specified for this item; refer to primary literature only if you have a defined synthetic objective based on a known structure.

General guidance (literature/general)

• If you intend to modify the molecule (analog synthesis), select conditions compatible with its functional groups and stability profile (e.g., avoid strong acid/base or high temperatures if liable to hydrolysis/oxidation; confirm by small-scale scouting and LC–MS stability checks).
• Implement in-process controls (UPLC/LC–MS) and use micro-scale trials before scale-up.

For standard use as a screening compound, this section is typically not applicable.

Safety and Handling

Safety data specific to this item are not provided in the Product Data. Always consult the product SDS for authoritative hazard and first-aid information.

• GHS Classification / Signal Word / H‑Statements / Pictograms: Not specified for this item; refer to SDS.
• Primary storage guidance (item-specific): Store at −20°C. Shipped in an ice chest with ice pads to maintain the cold chain.
• General precautions (good lab practice):
  • Wear appropriate PPE: lab coat, safety glasses, and compatible chemical-resistant gloves.
  • Handle powders in a fume hood or ventilated enclosure to minimize inhalation and cross-contamination.
  • Avoid contact with skin/eyes; wash thoroughly after handling.
  • Prevent dust generation; use anti-static tools if weighing fine powders.
• Incompatibilities (general): Avoid strong oxidizers and reducing agents until reactivity is known. Keep away from acids/bases if the compound is moisture- or hydrolysis‑sensitive (unknown here).
• First-aid overview (general):
  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention for persistent irritation.
  • Ingestion: rinse mouth; do not induce vomiting; obtain medical attention.
• Spill/cleanup (general): Collect with inert absorbent; avoid creating dust; dispose per institutional and local regulations.

Note: This product is for research use only; not for human or veterinary use.

Solvent Selection

Item-specific solubility and polarity data are not provided. The following is general guidance for small-molecule dissolution and assay preparation.

• Primary stock solvent (general): Dimethyl sulfoxide (DMSO) is the default for discovery compounds; attempt 10–50 mM stocks depending on solubility.
• Secondary solvents: N,N-dimethylformamide (DMF), ethanol (EtOH), methanol (MeOH), acetonitrile (MeCN). Choose based on assay tolerance and compound compatibility.
• Aqueous work: Dilute DMSO stocks into buffer slowly with mixing; keep final DMSO ≤0.5–1% v/v for cell-based assays and ≤2% v/v for many biochemical assays (general practice).
• Co-solubilization aids (general):
  • Mild heating (≤37 °C) and sonication if the compound is thermally stable (confirm stability before use).
  • pH adjustment for ionizable compounds (unknown here) using compatible buffers.
  • Cyclodextrins or surfactants (e.g., 0.01–0.1% Tween 80) in specific bioassays if validated.

Comparison snapshot (general)

• DMSO: broad solvency, hygroscopic; most widely compatible with screening workflows.
• DMF: strong solvent, higher toxicity concerns; use if DMSO insufficient.
• EtOH/MeOH: volatile, useful for rapid drying/spotting; biological tolerance varies.
• MeCN: good for analytical dilution and LC–MS sample prep; limited in cell assays.

Note: Verify solvent compatibility with downstream biology and analytics (LC–MS, UV).

Storage and Reconstitution

Item-specific directives

• Storage Conditions: Store at −20°C (per Product Data). Maintain the vial tightly closed in a desiccated environment. Protect from prolonged light exposure until stability is known.
• Shipping: Shipped in an ice chest with ice pads to preserve material integrity during transit.

Reconstitution (general guidance)

• Allow the sealed container to warm to room temperature before opening to avoid moisture condensation.
• Reconstitute initially in DMSO (typical 10–50 mM) unless your internal data indicate a better solvent. Vortex; sonicate gently if necessary.
• If long-term storage of solution is required, aliquot into low-bind tubes to avoid multiple freeze–thaw cycles. Minimize headspace to reduce oxidation/hydrolysis.
• For aqueous dilutions, add the DMSO stock slowly with mixing to pre-warmed buffer to reduce precipitation. Filter (0.2 µm) if assay-compatible.

Stability notes

• Item-specific stability, hygroscopicity, and light sensitivity are not specified. In absence of data, avoid repeated thaw–freeze, avoid elevated temperatures, and use amber vials for light-sensitive work.
• Re-assess potency and purity periodically by LC–MS/HPLC if solutions are stored for more than 1–2 weeks at −20°C or longer at −80°C (general practice).

Always refer to the product’s CoA and SDS for any batch-specific instructions.

Structure and Identity

Overview for the small‑molecule library compound Tivumecirnon (SKU: T650466).

• Product Name: Tivumecirnon
• CAS: 2174938-78-2 (item-specific)
• PubChem CID: 134210715 (item-specific)
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: 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.

Structural description

• Item-specific structural features (ring systems, functional groups, stereochemistry) are not provided in the Product Data. If structural elucidation is critical, consult the product’s CoA/Spec Sheet or authoritative databases corresponding to the listed CAS and CID.

Notes on identifiers (general guidance)

• For small-molecule screening compounds, the CAS and CID are typically sufficient to cross-reference structural and registry information in cheminformatics workflows.
• Where provided, SMILES enables ligand-based modeling, similarity search, and virtual screening; InChIKey supports unambiguous database indexing.

Traceability

• Maintain the SKU (T650466) in ELNs and sample vials to ensure batch traceability and alignment with accompanying analytical documentation (CoA/SDS).

Synthetic Utility

Tivumecirnon is listed in a compound library context and is not presented as a synthetic building block or reagent in the Product Data.

Item-specific synthetic reactivity

• Not specified for this item; refer to CoA/Spec Sheet if functional groups are disclosed.

General considerations (literature/general)

• If structural information is available from your internal records, derivatization strategies depend on functional handles (e.g., aryl halides for cross-coupling; amines/acids for amide linkage; alcohols for ether/ester formation). Reaction planning should respect any stereochemical features and protecting-group needs.
• For analog generation, prioritize late-stage diversification tactics (C–H functionalization, SuFEx, photoredox) to explore SAR with minimal scaffold changes, provided the core is robust.
• Purification and characterization: use orthogonal HPLC/flash, check enantiopurity if chiral, verify identity by HRMS and NMR (1H/13C, HMBC/HSQC).

Given the absence of structure in the Product Data, no specific synthetic routes or named reactions are recommended here.

Target Specificity

No target, mechanism, or selectivity profile is provided in the Product Data for Tivumecirnon. As a small molecule, it is not an antibody or biologic, and therefore attributes like clone, isotype, or species reactivity do not apply.

• Primary target: Not specified for this item; refer to CoA/Spec Sheet or internal program data.
• Selectivity panel data: Not specified for this item.
• Binding affinity/IC50/EC50: Not specified for this item.

General advice (literature/general)

• If target engagement is hypothesized, determine potency and selectivity using orthogonal assay formats and counter-screens; confirm in secondary models to exclude artifacts.
• Employ kinetic profiling (kon/koff) or residence time measurements when feasible, as these may better correlate with phenotypic outcomes than equilibrium potency alone.

No claims are made regarding biological activity or therapeutic relevance.

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2174938-78-2, the molecular formula is C24H27Cl2F3N6O, and the molecular weight is 543.41 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.