ABBV-CLS-484 - Moligand™, ≥96% , CAS No.2489404-97-7

CAS: 2489404-97-7 Cat. No.: A607323 Fórmula: C₁₇H₂₄FN₃O₄S Peso molecular: 385.45 PubChem CID: 155103607

GRADE & PURITY Moligand™, ≥96%

Synonyms

1,2,5-Thiadiazolidin-3-one, 5-((7R)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide | F89382 | GTPL11968 | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-t

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

ABBV-CLS-484 is a potent PTPN2 inhibitor with subnanomolar activity and antitumor activity that enhances T-cell anti-tumor immunity.ABBV-CLS-484 can be used for the treatment of neoplasms, esophageal cancer, and digestive disorders

Specifications

Sinónimos

1,2,5-Thiadiazolidin-3-one, 5-((7R)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide | F89382 | GTPL11968 | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-t

Especificaciones y pureza

Moligand™, ≥96%

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.

Grado

Moligand™

Pureza

≥96%

Nombres e identificadores

Sonrisas canónicas

CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O

Isómeros SMILES

CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O

PubChem CID

155103607

Peso molecular

385.45

Propiedades químicas y físicas

• Peso molecular: 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

No tested applications are specified for this item. The following general protocols are commonly used for small-molecule screening materials:

• Stock solution preparation (general): Weigh accurately, dissolve in dry DMSO to prepare a 10–50 mM stock. Vortex and, if needed, sonicate briefly. Filter through a 0.2 µm PTFE syringe filter for critical assays. Verify concentration by UV or quantitative 1H NMR when possible.
• Biochemical assay dosing: Prepare serial dilutions in DMSO (10× or 100×). Spike into assay buffer to reach the desired final concentration range (e.g., 0.1 nM–100 µM) while keeping final DMSO ≤0.1–0.5% v/v unless the assay tolerates more. Include vehicle controls and positive/negative reference ligands.
• Cell-based assay dosing: Prepare intermediate dilutions in culture medium compatible with the cell line. Maintain low DMSO (often ≤0.1–0.2%). Monitor cytotoxicity separately to distinguish target-specific effects from general toxicity.
• Data quality controls: Use duplicate/triplicate wells, randomize plate maps to mitigate edge effects, and apply counter-screens for redox activity or aggregation if anomalies are observed.

These protocols are general guidance only and are not item-specific validations.

Biological Roles

Item-specific biological targets or endogenous roles are not provided for this compound.

General context for small-molecule research ligands:

• Exogenous small molecules like ABBV-CLS-484 are commonly employed as putative ligands or modulators in discovery biology to interrogate protein function, signaling pathways, and phenotypes. They do not have inherent “biological roles” in physiology unless established by targeted studies.
• Use cases include probing enzyme active/allosteric sites, stabilizing/destabilizing protein–protein interactions, or modulating ion channels/transporters. The actual mechanism depends on the compound’s structure and target, which are Not specified for this item; refer to CoA/Spec Sheet and the primary literature if available.
• For cellular work, consider permeability, efflux, and metabolic stability. Co-dosing with efflux inhibitors or using appropriate cell lines can clarify mechanism but should be justified experimentally.

Note: For research use only. No claims are made regarding therapeutic effect, diagnostic utility, or clinical performance.

Buffer Applications

This product is a small-molecule research ligand and is not a buffering agent. It does not define a pH range or buffering capacity.

Practical notes for assay buffers (general guidance):

• Prepare compound stocks in DMSO, then dilute into your assay buffer (e.g., HEPES, Tris, PBS) ensuring the final DMSO content remains within assay tolerance (commonly ≤0.1–0.5% v/v for biochemical assays; verify for cells).
• Maintain constant cosolvent across controls and test wells. Include inert protein (e.g., 0.01–0.1% BSA) or mild nonionic detergent (e.g., 0.01–0.05% Tween-20) if aggregation or adsorption is suspected.

No item-specific buffer recipes or pKa values are available for this listing.

Green Alternatives

While ABBV-CLS-484 is a research small molecule (not primarily a solvent or bulk reagent), greener choices can be applied to its handling and any synthetic or analytical steps around it.

Greener handling/formulation (general guidance):

• Prefer aqueous assay buffers with minimal DMSO (≤0.1–0.5% v/v) while maintaining solubility. Explore cyclodextrin inclusion (HP-β-CD) to reduce organic cosolvent.
• Favor ethanol over DMF/NMP when feasible for intermediate stock dilutions due to lower toxicity and improved EHS profile.

Greener synthesis/scale-up context (if you prepare analogs; literature-general):

• Replace DMF/NMP with safer dipolar aprotics (e.g., propylene carbonate) or use MeCN/EtOAc where reaction class allows.
• Consider 2-MeTHF or CPME over THF/Et2O for extractions and some reactions due to lower peroxide hazard and better renewability.
• Use water or water/EtOH media for cross-couplings and SNAr where possible; exploit micellar catalysis to reduce organic solvent footprint.

Small comparison (general):

• DMSO vs DMF: DMSO offers broad solubility with a preferable hazard profile; DMF may be avoidable for most bioassays.
• 2-MeTHF vs THF: 2-MeTHF is bio-based and less peroxide-prone; THF remains more miscible with water.

These are general best practices; no item-specific solvent or stability specifications are provided for this product.

Pharmaceutical Uses

No pharmacopeial status or excipient role is specified for this item. ABBV-CLS-484 is sold strictly for research use and is not intended for human or veterinary applications.

General formulation/development context (for preclinical research only):

• Early-stage in vivo method development often employs DMSO/PEG-400/saline or Captisol formulations to solubilize hydrophobic compounds; however, compatibility, osmolality, and vehicle tolerability must be validated independently. This listing provides no item-specific formulation data.
• For in vitro studies, maintain low organic cosolvent content and verify that vehicle does not affect assay readouts. Adsorptive losses to plastics can be mitigated by siliconized glass or low-bind plastics and inclusion of small amounts of surfactant, if assay-compatible.

Any therapeutic claims, dosing guidance, or clinical indications are beyond scope and are not provided.

Physical Properties

Item-specific physical data have not been provided in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/general knowledge):

• Small, drug-like heteroaromatic molecules often show good solubility in high-permittivity aprotic solvents (DMSO, DMF, NMP) and partial solubility in MeOH/EtOH/ACN. Aqueous solubility can vary widely and may require cosolvent or cyclodextrin.
• If the compound contains ionizable groups, solubility may be improved by adjusting pH (acidic media for basic amines; basic media for acidic phenols/carboxylates). Verify compatibility with your assay.
• Prior to use, determine solubility limits empirically by a small-scale solvent screen and verify concentration by UV or quantitative NMR when possible. These are general practices, not item-specific specifications.

Quality and Grades

• Grade: Moligand™ (Aladdin). This line is intended for discovery chemistry, screening libraries, and ligand-finding workflows.

What Moligand generally implies (general description; not a specification):

• Provided as a research-grade small molecule suitable for in vitro screening, biochemical assays, and exploratory SAR work.
• Typically supported by identity confirmation (e.g., LC–MS and/or NMR) and a defined purity target appropriate for screening. Exact methods and acceptance criteria are batch-specific.

Item-specific quality notes:

• Assay/purity values, residual solvents, water/peroxide content, metal limits, and UV characteristics are Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance for users:

• For primary screening, research-grade material is commonly acceptable; for hit validation, consider re-purchasing or re-purifying the same batch and obtaining the full CoA and spectra.
• If you require analytical grade or low-UV solvent compatibility for HPLC detection, confirm absorbance profiles and purity on the CoA prior to chromatographic use.

Reaction and Applications

This product is supplied as a finished small molecule intended for research screening and ligand discovery rather than as a synthetic reagent. Accordingly, “reaction applications” in the classical synthetic sense are not the primary use. Instead, practical research applications include (general research guidance):

• Biochemical target screening: Evaluate as a library member in enzyme or receptor assays (e.g., fluorescence polarization, FRET, TR-FRET, radioligand displacement, SPR, BLI). Implement appropriate controls for nonspecific aggregation (e.g., low detergent) and redox interference.
• Cellular assays: Test phenotypic effects in cell lines with careful DMSO control and cytotoxicity counterscreens (e.g., CellTiter-Glo). Consider permeability and efflux liabilities by including positive/negative controls.
• Orthogonal confirmation: Use multiple assay formats to deconvolute mechanisms (substrate vs allosteric effects; covalent vs noncovalent). Confirm identity/purity of working stocks by LC–MS before critical experiments.
• Chemoinformatics/SAR: Employ docking and ligand-based models to prioritize follow-up analogs. Validate hits via re-purchase/resynthesis and full characterization.

If you intend to derivatize the scaffold for PROTACs, photoaffinity labels, or handles for chemoproteomics, plan attachment points guided by predicted non-critical vectors and retain core pharmacophore features. Item-specific reactivity and functional handles are not listed here; consult the CoA/structure before planning derivatization.

Reaction Conditions

No reaction conditions are specified for ABBV-CLS-484 because it is supplied as a finished research compound rather than a reagent. If analog synthesis or scaffold modification is intended, consider the following literature-general conditions:

• Amide coupling: HATU or T3P in DMF/MeCN with DIPEA, 0–25°C; or EDC·HCl/NHS in DCM/DMF. Work under anhydrous conditions when coupling sensitive acids/amines.
• Aryl diversification: Suzuki–Miyaura (Pd(PPh3)4 or Pd-PEPPSI, base such as K2CO3/Cs2CO3, dioxane/H2O, 60–100°C) or Buchwald–Hartwig amination (Pd2(dba)3 + XPhos/BrettPhos, NaOtBu, toluene/1,4-dioxane, 80–110°C) depending on handles.
• Heteroatom alkylation/sulfonylation: Alkyl halides or sulfonyl chlorides with base (K2CO3/DIPEA) in ACN/DMF at rt–60°C.
• Late-stage oxidation/reduction: Selective oxidations (e.g., mCPBA for sulfides → sulfoxides/sulfones; Dess–Martin for alcohols → aldehydes) or hydrogenations (Pd/C, H2, EtOH/EtOAc) as scaffold permits.

These are general conditions and not validated for ABBV-CLS-484 specifically. Consult the actual structure and run small-scale feasibility screens.

Safety and Handling

Safety details specific to this item are not provided in this listing and may be available on the SDS.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (professional guidance):

• Handle in a chemical fume hood while wearing lab coat, safety glasses, and appropriate chemically resistant gloves. Avoid inhalation of dust/aerosols and contact with skin/eyes.
• Storage incompatibilities: Separate from strong oxidizers and strong acids/bases unless compatibility is confirmed. Avoid moisture if the compound is hydrolytically sensitive; keep container tightly closed.
• First-aid overview: In case of skin/eye contact, rinse with water for at least 15 minutes and seek medical attention as needed. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical advice. Always defer to SDS for authoritative instructions.
• Fire safety: For organic solids, use CO2, dry chemical, or foam. Combustion may produce CO/CO2 and nitrogen/halogen-containing gases depending on structure (general note).
• Waste: Collect in organic hazardous waste per institutional and regulatory requirements.
• For research use only; not for human or veterinary use.

Solvent Selection

Item-specific solubility data are not provided. The following guidance reflects common practice for small, drug-like research compounds (general knowledge):

• Primary stock solvent: DMSO is typically preferred due to broad solvency and assay compatibility at ≤0.5–1% v/v final concentration. Prepare concentrated stocks (e.g., 10–50 mM) to minimize DMSO carryover.
• Secondary solvents for formulation screens: DMF, NMP, methanol, ethanol, isopropanol, and acetonitrile can be explored. For aqueous delivery, consider cosolvent systems (DMSO or EtOH + buffer), inclusion complexes (e.g., HP-β-CD), or surfactants (e.g., 0.01–0.05% Tween-20) as assay-permitted.
• Buffer compatibility: Many targets/assays tolerate ≤0.1–0.5% DMSO; cell assays often prefer ≤0.1–0.2%. Verify tolerance empirically.
• Polarity/dielectric (comparison, literature-general): DMSO (ε ≈ 47), DMF (ε ≈ 37), ACN (ε ≈ 36), MeOH (ε ≈ 33), EtOH (ε ≈ 25). Higher ε generally improves solubility of polar/heteroatom-rich scaffolds.

When to choose alternatives:

• Use alcohols (MeOH/EtOH) for better volatility and ease of removal in analytics.
• Use ACN for LC-MS sample prep when DMSO suppression is problematic, ensuring adequate dilution.
• For poorly soluble neutral compounds, try warm 2-MeTHF or toluene for synthetic operations (not for bioassays) and then back-dissolve into DMSO if needed.

Storage and Reconstitution

• Storage conditions (item-specific): Store at −20°C.
• Shipping (item-specific): Shipped in ice chest with ice pads.

Additional handling guidance (general, not item-specific specifications):

• Upon receipt, allow the sealed container to equilibrate to room temperature before opening to minimize moisture condensation. If supplied as a solid, promptly re-cap after dispensing. If supplied in solution, keep tightly closed and return to −20°C after use.
• Aliquoting: To avoid repeated freeze–thaw, prepare single-use aliquots of DMSO stock (e.g., 10–50 mM) in inert vials or 96-well plates, seal tightly, and store at −20°C (or below) and, if appropriate, desiccated and protected from light.
• Reconstitution: If no solvent is specified on the label/CoA, begin with anhydrous DMSO, then consider MeOH/EtOH or ACN if needed. Verify complete dissolution visually and, for critical studies, analytically (LC–MS).
• Stability: Not specified for this item; refer to CoA/Spec Sheet. As general practice, minimize exposure to ambient moisture, light, and elevated temperatures. Discard aliquots showing precipitation, discoloration, or degraded assay performance.

For research use only.

Structure and Identity

ABBV-CLS-484 is a cataloged small-molecule research compound in our Moligand series for screening and discovery chemistry.

• SKU: A607323
• Product name: ABBV-CLS-484
• CAS: 2489404-97-7
• PubChem CID: 155103607
• Category: Small molecules and compound libraries (research use)

Item-specific identifiers and structure:

• 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 (general note):

• The exact 2D/3D structure for this catalog item is not provided here. When available on the CoA/Spec Sheet, we recommend reviewing functional group content (heteroatoms, aromatic rings, H-bond donors/acceptors) to anticipate solubility, logP, and potential liabilities (e.g., PAINS motifs). Describe the 2D structure in internal documentation for screening campaigns (ring count, linkers, stereocenters, polar surface area).

Synthetic Utility

This product is offered as a final small molecule for screening and discovery; it is not positioned primarily as a synthetic reagent or building block. Without a disclosed structure, item-specific reactivity cannot be described.

General considerations if you plan to derivatize the scaffold (literature/general):

• Handle scouting: Identify positions tolerant to modification by docking/SAR and metabolite ID studies. Install linkers for PROTACs, photoaffinity tags, or biotin handles through non-essential vectors.
• Typical transformations for drug-like scaffolds include amide couplings (EDC/HATU/T3P), Buchwald–Hartwig or Suzuki couplings for aryl/heteroaryl diversification, and N-alkylation or sulfonylation for polarity tuning. Choose protecting groups compatible with planned steps (Boc/CBz for amines; SEM/TBS for alcohols/phenols).
• Late-stage functionalization via C–H activation (e.g., Minisci, Ir-catalyzed borylation followed by cross-coupling) can accelerate analogue generation if the core permits.

Please consult the CoA/structure for ABBV-CLS-484 before planning any derivatization; the above are general strategies rather than item-specific recommendations.

Target Specificity

Target, mechanism of action, and selectivity profiles are not provided for this product.

• Target/epitope/clone/isotype: Not applicable to this small-molecule listing.
• Any bioactivity data, IC50/Ki/EC50, or off-target panels are Not specified for this item; refer to CoA/Spec Sheet or primary literature if available.

Users should establish target engagement with orthogonal assays (e.g., CETSA, SPR/BLI, thermal shift, activity assays) as part of their research workflow.

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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.