ABBV-CLS-484 - ≥99% , CAS No.2489404-97-7

CAS: 2489404-97-7 Cat. No.: A646953 분자식: C₁₇H₂₄FN₃O₄S 분자량: 385.45 PubChem CID: 155103607

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ABBV-CLS-484 is a potent PTPN1 and PTPN2 inhibitor with subnanomolar activity. ABBV-CLS-484 has antitumor activity, enhances the immune response and increases the sensitivity of tumors to immune-mediated killing.

In Vitro

ABBV-CLS-484 acts on both tumor cells and the host immune system, inducing unique transcriptional changes in the myeloid and lymphocyte populations of the tumor microenvironment, enhancing CD 8+ T cell activation and effector functions while reducing the expression of genes classically associated with T cell depletion and dysfunction. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ABBV-CLS-484 promotes anti-tumor immunity as a monotherapy and, when combined with anti-PD-1, leads to significant tumor regression, even in models resistant to anti-PD-1 treatment, such as 4T1 and EMT6. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

ABBV-CLS-484 is a potent PTPN1 and PTPN2 inhibitor with subnanomolar activity. ABBV-CLS-484 has antitumor activity, enhances the immune response and increases the sensitivity of tumors to immune-mediated killing.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• 이성체 SMILES: CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O
• PubChem CID: 155103607
• 분자량: 385.45

화학 및 물리적 특성

• 용해성: DMSO : 62.5 mg/mL (162.15 mM; Need ultrasonic)
• 분자량: 385.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 385.147 Da
• Monoisotopic Mass: 385.147 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

Item-specific (from Product Data)

• No tested applications, assay types, or recommended dilutions are specified for this item.

General protocols for small-molecule handling in assays (not item-specific)

• Stock preparation: Dissolve the compound in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM as a general practice). Vortex and, if needed, sonicate gently. Record exact concentration by weight-in-volume.
• Sterile work: For cell-based assays, prepare stocks in a biosafety cabinet. Optionally sterile-filter through 0.22 µm PTFE/nylon if the solvent system permits.
• Dilution: Add DMSO stock to assay buffer/media with vigorous mixing to avoid precipitation. Keep final DMSO ≤0.1–0.5% v/v unless higher levels are validated for your system.
• Controls: Include vehicle controls (matching DMSO), positive controls (known modulators of the pathway), and orthogonal readouts to detect assay artifacts.
• Plate handling: Use low-binding plates/tubes for hydrophobic compounds. Pre-incubate with target or cells as dictated by mechanism and permeability.
• Stability check: Verify compound integrity over assay duration by LC–MS or plate-reader spectral scans where appropriate.

Data reporting

• Document lot number (SKU A646953), stock concentration, dilution scheme, final solvent percentage, incubation times, and temperature to ensure reproducibility.

Biological Roles

Item-specific (from Product Data)

• No target, pathway, or mechanism information is specified for this item. It is supplied for research use only.

General considerations for small-molecule probes (not specific to this item)

• Small molecules can function as enzyme inhibitors/activators, receptor ligands, ion channel modulators, or pathway probes in chemical biology. Their observed biological roles depend on binding affinity, selectivity, and cellular exposure.
• Before assigning a role, establish on-target activity with orthogonal assays (e.g., enzyme biochemistry and cellular phenotypes that align with genetic knockdown/knockout data).
• Assess off-target liabilities using counter-screens (broad receptor/kinase/enzyme panels) and phenotypic profiling where relevant.
• Evaluate chemical stability in biological matrices (media, serum) and susceptibility to redox or metabolic transformation, as these can confound apparent activity.
• If ABBV-CLS-484 is used as a tool compound in your program, document the exact lot, concentration range, exposure time, and assay conditions to enable reproducibility and cross-study comparisons.

Caveats

• Avoid inferring biological roles from unrelated analogs or from the name alone. Use direct evidence (binding, functional readouts) generated under your lab’s conditions.
• No clinical or therapeutic claims should be made for this catalog item; it is intended strictly for laboratory research.

Buffer Applications

Applicability

• ABBV-CLS-484 is not a buffering agent. This section is generally not applicable to the compound itself.

Practical notes for using small molecules in buffered systems (general guidance)

• Prepare concentrated DMSO stocks and dilute into assay buffers such as PBS, HEPES, Tris, or acetate, ensuring the final co-solvent percentage is compatible with your biological system.
• Pre-warm and vortex buffers during dilution to minimize precipitation. If needed, include a small amount of non-ionic surfactant (e.g., 0.01–0.1% Tween 20) when compatible with the assay.
• Filter buffers (0.22 µm) to remove particulates before sensitive readouts (SPR, fluorescence polarization, plate readers sensitive to scatter).
• Verify compound stability in your buffer over the experiment timeframe (e.g., LC–MS at 0, 1, 4, 24 h) and assess adsorption to plastics; low-binding plates and tubes can mitigate loss.

Not specified for this item

• pKa or buffer-interacting functionalities are not provided; tailor buffer pH/ionic strength based on empirical solubility/stability profiling.

Green Alternatives

Context

• For this research compound, the primary environmental considerations arise from solvent choice in handling, analyses, and assays rather than from the compound itself.

Greener solvent strategies (general guidance)

• Prefer water-buffered systems with minimal DMSO when assay-compatible.
• Replace DMF/NMP with less hazardous polar aprotic options where possible (e.g., propylene carbonate, Cyrene, or dimethyl isosorbide) for synthetic or sample prep steps, acknowledging compatibility and solubility constraints.
• For chromatography, consider ethanol or isopropanol in place of acetonitrile or methanol when your detection method and column allow.

Comparison (general; not item-specific)

• DMSO vs 2-MeTHF/CPME: DMSO is often necessary for stocks; for extractions or workups, bio-derived ethers like 2-MeTHF or CPME can cut VOC emissions and improve safety vs. THF/diethyl ether while still offering broad solvency.
• Buffer selection: Use biodegradable buffers (e.g., HEPES, phosphate) and minimize halogenated solvent use in waste streams.

Operational practices

• Scale reactions/assays to the minimum needed to reduce solvent volumes.
• Implement solvent recycling for acetonitrile and alcohols where infrastructure permits.
• Segregate halogenated from non-halogenated waste to facilitate responsible disposal.

Note

• No item-specific green certifications or solvent requirements are provided for this product; apply your organization’s green chemistry metrics (e.g., PMI, E-factor) to your workflow.

Pharmaceutical Uses

Item-specific (from Product Data)

• No pharmacopeial status, excipient role, or manufacturing grade is specified. The product is labeled for research use only.

General information (not specific to this item; no therapeutic claims)

• Small molecules used in discovery programs are commonly employed in pre-formulation research to assess solubility, stability, and permeability. Typical investigations include salt/solid-form screening, pH-dependent solubility, and compatibility with common excipients.
• When transitioning tool compounds into formulation studies, excipient systems such as cyclodextrins, lipid-based vehicles, or polymeric carriers may be explored to enhance apparent solubility and stability for nonclinical studies.
• Any use beyond laboratory research (e.g., GMP manufacturing, clinical evaluation) requires appropriately qualified material and regulatory documentation, which are not provided with this research-grade product.

Documentation and compliance

• If your workflow involves nonclinical in vivo studies, confirm that your institutional approvals and local regulations permit the use of research-grade materials and that appropriate characterization (identity, purity, residual solvents, elemental impurities) is in place for your internal specifications.

Physical Properties

Item-specific (from Product Data)

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

Literature/computed properties (do not treat as item specifications)

• Boiling point, melting point, density, logP, pKa, refractive index, and aqueous/organic solubility: Not specified for this item. For planning purposes, obtain values from peer-reviewed literature or determine empirically under your conditions. Treat any literature value as an estimate until confirmed on the supplied lot.

Practical guidance for unknown physchem profiles

• Solubility screening: Start with DMSO (analytical grade, water ≤0.05% if moisture-sensitive), then test miscible co-solvents (MeOH, EtOH, acetonitrile) and buffered aqueous systems containing 0.5–2% DMSO or 10–20% co-solvent.
• Polymorphism/hydrate state can impact apparent melting behavior and solubility; confirm by DSC/TGA and PXRD if exact physical form matters to your application.
• If the compound contains ionizable functionality (unknown here), measure apparent pKa by UV–pH titration or potentiometry; use Henderson–Hasselbalch to map expected solubility vs. pH.
• Partitioning: If lipophilicity is relevant, determine logD7.4 by shake-flask or chromatographic surrogate (IAM/alkyl phases) rather than assuming from unrelated analogs.

Analytical setup

• Establish a stability-indicating UHPLC method (gradient water/MeCN + 0.1% formic acid or ammonium buffer as appropriate). Record UV–Vis spectrum to select quantitation wavelengths if chromophores are present.

Quality and Grades

Item-specific (from Product Data)

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

How to interpret grades (general guidance; not item-specific)

• Research grade: Intended for R&D. Typical expectations include identity confirmation and impurity profiling suitable for discovery workflows but not for GMP use.
• HPLC grade (solvents) / Chromatography grade (solids): Optimized for low UV background and particulate; relevant when performing UV-based analytics or bioassays susceptible to trace impurities.
• Bioactive screening compounds: Often provided with analytical purity (e.g., ≥95% by HPLC/UPLC) and identity confirmation (NMR/MS). Verify the exact acceptance criteria on the CoA.

What to check on receipt (best practices)

• Confirm lot-specific purity method (e.g., area% by UPLC at multiple wavelengths), residual solvent profile, and water content if relevant to your assay.
• If a stabilizer or counter-ion is used, it should be disclosed on the CoA. For salts/solvates, note the form (e.g., HCl salt, hemisulfate, solvate stoichiometry) as it affects molecular weight and dosing calculations.
• For sensitive targets, consider orthogonal purity checks (evaporative light scattering, CAD, or qNMR) to detect nonchromophoric impurities.

Documentation

• Retain CoA, SDS, and any spectral data supplied. If your QA process requires, request additional data (full NMR assignments, HRMS, Karl Fischer, residual metals) directly referencing SKU A646953.

Reaction and Applications

Applicability to this compound type

• ABBV-CLS-484 is supplied as a research small molecule for screening/biological studies. It is not typically used as a synthetic reagent or catalyst.

Assay-oriented applications (general; not item-specific claims)

• Biochemical assays: Evaluate target engagement via enzyme kinetics, thermal shift (DSF), or biophysical methods (SPR, MST) when the molecular target is known to your program. Determine IC50/Ki/EC50 using appropriate models and controls.
• Cellular assays: Assess pathway modulation with reporter assays, phosphorylation readouts (western blot/AlphaLISA), or transcript changes (qPCR/RNA-seq), ensuring DMSO tolerance and compound stability in media are established.
• ADME profiling: Determine permeability (PAMPA/Caco-2), microsomal stability, plasma protein binding, and solubility to contextualize potency with exposure.

Analytical considerations

• Establish a stability-indicating LC–MS method to track parent and degradants during incubations (buffer, cell media, microsomes). Include time-zero controls and matrix-matched calibration.

If synthetic use is required (uncommon here)

• Any derivatization or conjugation strategy should start from a fully annotated structure (functional groups, available handles). Without structural data in this listing, such activities should be designed only after reviewing the CoA or primary literature for ABBV-CLS-484.

Reaction Conditions

Not typically applicable

• ABBV-CLS-484 is a research bioactive and is not intended as a reagent or catalyst in chemical reactions. No reaction condition guidance is provided for this item.

General notes (if chemical modification is undertaken; not item-specific)

• Solvent: Choose based on functional groups present (unknown here). DMF/DMA/DMSO for polar reactions; MeCN/THF/2-MeTHF for moderate polarity; toluene/EtOAc for less polar contexts.
• Atmosphere: Use inert gas (N2/Ar) if air- or moisture-sensitive moieties are suspected.
• Temperature: Start at ambient; adjust after small-scale scouting. Monitor with TLC/UHPLC and in situ IR if available.
• Catalysis: For aryl–aryl/alkenyl couplings, Pd(0/II) catalysts with tailored ligands are common; for SNAr, polar aprotic solvents and bases (Cs2CO3/K2CO3) are typical. These are general references and not recommendations for this specific item.
• Workup: Quench cautiously, maintain records of exotherms and gas evolution. Use buffered aqueous workups to avoid decomposition of acid/base-sensitive scaffolds.

Reminder

• Do not treat these generalities as specifications for ABBV-CLS-484. Consult the CoA/Spec Sheet and the primary literature for this CAS if synthetic manipulation is intended.

Safety and Handling

Item-specific (from Product Data)

• GHS classification, signal word, hazard statements, and pictograms: Not specified for this item; refer to the SDS for authoritative information.
• Storage condition: Store at −20°C.
• Shipping: Shipped in an ice chest with ice pads.

General laboratory safety (not item-specific; follow your institutional EHS policies)

• PPE: Lab coat, safety glasses or goggles, appropriate chemically resistant gloves (e.g., nitrile), and closed-toe shoes. Use a chemical fume hood to avoid inhalation of vapors/aerosols.
• Avoid contact with skin and eyes; prevent ingestion and inhalation. Do not pipette by mouth.
• Incompatibilities are unknown for this specific item; as a precaution, segregate from strong oxidizers and acids/bases until compatibility is known.
• Spill response: Absorb with inert material (e.g., vermiculite), collect for disposal, and ventilate area. For powders, avoid dust formation; for solutions, contain and wipe down surfaces with suitable solvent/detergent.
• First aid overview: In case of contact, rinse affected area with water for at least 15 minutes. If inhaled, move to fresh air. Seek medical attention if symptoms persist. Provide SDS to healthcare providers.

Special risks and stability (general)

• Thermal sensitivity and photolability are unknown; as a precaution, minimize exposure to heat and light. Store tightly closed under dry, inert atmosphere if feasible.
• Waste disposal: Dispose of in accordance with local regulations for organic laboratory chemicals; do not discharge to drains.

Always defer to the lot-specific SDS and your EHS office for definitive hazard controls.

Solvent Selection

Item-specific (from Product Data)

• No solvent recommendations are specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule bioactives with unknown solubility

• Primary stock solvent: DMSO is commonly used due to broad solvating power and compatibility with biochemical assays at ≤0.1–1% v/v final concentration.
• Alternative solvents: Ethanol or methanol for biological screening; acetonitrile for analytical/sample prep; DMF or NMP if higher polarity and boiling points are needed (use with caution in biological systems).
• Aqueous delivery: Prepare a concentrated DMSO stock (e.g., 10–50 mM, general practice) then dilute into buffer. Add DMSO stock to vigorously stirred buffer to reduce precipitation; include surfactants (e.g., 0.01–0.1% Tween 20) when assay-compatible.
• pH adjustment: If the molecule is ionizable (unknown here), adjust buffer pH to favor the soluble form. Conduct a pH-solubility screen (pH 2–10) to map tolerance.

Comparison notes (general)

• DMSO vs ethanol: DMSO offers higher solvency but can affect enzyme kinetics and cell membranes at >0.5–1% v/v; ethanol is less solvating but sometimes better tolerated in cells at ≤0.5%.
• Acetonitrile is excellent for UHPLC sample dissolution and stability but is poorly tolerated biologically.

Practical tips

• Filter or centrifuge stock solutions to remove particulates before sensitive assays.
• Document final co-solvent percentage in all assay readouts for reproducibility.

Storage and Reconstitution

Item-specific (from Product Data)

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

General guidance (not item-specific; verify with your CoA/SDS)

• Container: Keep tightly closed in the original vial. If hygroscopic or light-sensitive (not specified), consider desiccation and light protection (amber vials, foil wrap).
• Inert atmosphere: If your analytics indicate sensitivity to moisture/oxygen, store under nitrogen/argon.
• Stock solution preparation: Reconstitute in high-purity, anhydrous DMSO for a master stock (commonly 10–50 mM in practice). Mix thoroughly, then aliquot to single-use portions to avoid repeated freeze–thaw.
• Storage of solutions: Freeze aliquots at −20°C or −80°C depending on stability data. Record preparation date and monitor for precipitation, color change, or degradation by LC–MS/HPLC.
• Freeze–thaw: Minimize cycles. Thaw at room temperature, vortex to homogenize, and inspect visually for particulates/crystallization before use.
• Aqueous working solutions: Prepare immediately before experiments. If extended use is necessary, test stability at the intended temperature/time and protect from light as appropriate.

Not specified for this item

• Exact solubility limits, solution stability, and permissible freeze–thaw cycles are not provided; refer to the CoA/Spec Sheet and generate internal stability data under your conditions.

Structure and Identity

Item-specific (from Product Data)

• Product name: ABBV-CLS-484 (SKU: A646953)
• CAS: 2489404-97-7
• PubChem CID: 155103607
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Category: Small molecules and compound libraries (全部 / 可售 / 小分子和化合物库)

Literature/general notes

• ABBV-CLS-484 is referenced in the medicinal chemistry/chemical biology literature as a defined small molecule entity. Where specific connectivity, stereochemistry, and functional groups are critical for your work (e.g., analytical confirmation, docking, or SAR), consult the primary literature or the CoA for canonical identifiers (InChI/SMILES) and any stereochemical descriptors.

2D structural description (general guidance)

• Without a provided structure for this catalog entry, describe or depict the 2D structure directly from the CoA/Spec Sheet or a trusted database entry for the exact CAS. Typical reporting should include ring systems (if any), heteroatom placement, formal charges/tautomers, and any stereogenic centers with absolute configuration if defined.

Best practice

• Verify identity upon receipt via orthogonal methods appropriate to your workflow (e.g., 1H/13C NMR in suitable deuterated solvent, HRMS, and, if needed, UHPLC retention time vs. reference).

Synthetic Utility

Applicability

• ABBV-CLS-484 is offered as a bioactive research compound rather than a general-purpose synthetic reagent or building block. Without structural details in this listing, synthetic transformations involving this molecule cannot be recommended.

General guidance if derivatization is desired (not item-specific)

• Obtain the exact structure (including stereochemistry, salt/solvate state) from the CoA or primary literature for CAS 2489404-97-7.
• Identify modifiable positions (e.g., pendant aryl substituents, heteroatom-linked side chains) and functional handles (amines, acids, halides) via full spectral characterization (1D/2D NMR, HRMS, IR) before planning derivatization (e.g., amide coupling, SNAr, cross-coupling, late-stage C–H functionalization).
• For bioconjugation, ensure the presence of a suitable handle or introduce one through protecting-group-compatible chemistry; verify that the modification does not abolish the intended biological profile.

Analytical support

• Use LC–MS and qNMR to confirm mass balance and purity after transformations. Implement stability-indicating methods if the scaffold is prone to hydrolysis/oxidation.

Conclusion

• In absence of item-specific structural information, use ABBV-CLS-484 as received for screening. Plan any synthetic work only after securing definitive structural data and evaluating IP/licensing constraints associated with named proprietary chemotypes.

Target Specificity

Item-specific (from Product Data)

• Target, pathway, species reactivity, and binding mode: Not specified for this item; refer to primary literature or internal assay data.

General guidance for establishing specificity (not item-specific)

• Use orthogonal assays (biochemical and cellular) to confirm on-target effects. Correlate chemical modulation with genetic perturbation (siRNA/CRISPR) to validate causality.
• Run selectivity panels against related enzyme/receptor families to quantify off-target activity and build a selectivity tree.
• Apply CETSA or NanoBRET target engagement in cells to confirm intracellular binding where relevant.
• Employ counterscreens for assay interference (aggregators, redox cyclers, PAINS motifs) using detergent-addition controls, light/dark controls, and redox quenchers as needed.

Documentation

• Report Kd/IC50/EC50 with assay conditions, replicates, and statistics. Include error models and curve fit parameters (e.g., Hill slope) to support reproducibility.

Note

• No target specificity data are provided in this listing. Any specificity statements must be supported by your own data or peer-reviewed sources.

자주 묻는 질문

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 2489404-97-7, the molecular formula is C17H24FN3O4S, and the molecular weight is 385.45 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.