TIM-3-IN-2 - Moligand™, 10 mM in DMSO , CAS No.1113126-49-0

CAS: 1113126-49-0 Cat. No.: T1498069 Summenformel: C₂₅H₂₃N₃O₆ Molekulargewicht: 461.47

QUALITÄT & REINHEIT Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

TIM-3-IN-2 (Compound A-41) is a Tim3 inhibitor ( K D : 0.61 μM). TIM-3-IN-2 blocks TIM-3 interactions with PtdSer, CEACAM1, and Gal-9. TIM-3-IN-2 inhibits the immunosuppressive function of TIM-3 . TIM-3-IN-2 reverses the TIM-3-mediated blockade of the production of proinflammatory cytokines, and maximizes the T-cell antitumor activity against AML cell lines.

Spezifikationen

Spezifikationen & Reinheit

Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Note

Moligand™

Namen und Kennungen

Molekulargewicht

461.47

Application Protocols

Tested application types, recommended working concentrations, and positive controls are not provided for this item.

General protocol outlines for small-molecule ligand evaluation (for guidance only; validate locally):

• Thermal shift (DSF): Prepare a 10 mM DMSO stock. Mix recombinant target protein (e.g., TIM-3 ectodomain) at 1–5 μM with dye, add ligand to 10–100 μM (final DMSO ≤1%), and run melt curve. Compare ΔTm vs vehicle.
• SPR/BLI: Immobilize target on sensor; inject 2-fold ligand dilution series (e.g., 0.5–200 μM) with solvent correction. Fit kinetic or steady-state models, ensuring no bulk/DMSO artifacts.
• Cell reporter assay: Establish pathway-relevant reporter cells; dose 0.01–30 μM with matched DMSO controls. Include cytotoxicity counterscreens.

These outlines are illustrative only and not validated for TIM-3-IN-2. Refer to your institutional SOPs and adapt conditions to your assay and equipment.

Biological Roles

This section provides general biological context for the TIM-3 pathway; it does not constitute item-specific activity claims for TIM-3-IN-2.

• TIM-3 (T-cell immunoglobulin and mucin-domain containing-3; HAVCR2) is an immunoregulatory receptor expressed on subsets of T cells, NK cells, dendritic cells, and other immune populations. It is implicated in modulation of effector function and tolerance.
• Endogenous ligands include galectin-9, phosphatidylserine, CEACAM1, and HMGB1 (literature). Ligand engagement can contribute to T cell dysfunction/exhaustion phenotypes in chronic stimulation contexts.
• Small-molecule tool compounds that interact with TIM-3 are utilized in discovery biology to probe signaling, receptor–ligand interactions, and to dissect pathway crosstalk with other checkpoints (e.g., PD-1/PD-L1) in preclinical systems.
• Typical investigative readouts: changes in cytokine secretion, reporter activity, or transcriptional markers downstream of TCR activation in cellular models; binding thermodynamics/kinetics in biophysical assays.
• For rigorous interpretation, orthogonal confirmation of target engagement (mutant constructs, ligand competition, or proximity-based assays) is recommended.

Caution: Biological activity, potency, and selectivity for TIM-3-IN-2 are not specified in this listing. All functional findings should be independently verified under the user’s experimental conditions. For research use only; no clinical or diagnostic use.

Buffer Applications

This product is a small-molecule research ligand rather than a buffering reagent. Buffering capacity or pH control is not an intended application.

Practical buffer notes for ligand handling (general guidance):

• Assay buffers: PBS, HEPES, or Tris-based buffers (pH 7.2–7.5) are commonly used with 0.01–0.1% Tween-20 to reduce nonspecific binding in plate assays. Maintain constant ionic strength to stabilize protein targets.
• Co-solvent management: Keep DMSO matched across wells/injections (e.g., 0.1–1.0% v/v) to avoid artifacts.
• Protein presence: For receptor assays involving recombinant TIM-3 ectodomains, low concentrations of carrier protein (e.g., 0.1% BSA) can mitigate adsorption of hydrophobic ligands. Validate that carrier does not interfere with binding.
• Filtration and degassing: 0.22 μm filtration and mild degassing help minimize particulates and air bubbles for optical/biophysical assays.

Item-specific buffer compatibility data are not provided; consult your target assay protocol and verify ligand stability by LC–MS under selected buffer conditions.

Green Alternatives

No item-specific solvent or process requirements are specified. The following provides general greener-practice options for handling small-molecule ligands.

Greener dissolution/delivery approaches (general):

• Prefer aqueous buffers with minimal DMSO (≤0.1–0.5% v/v) when activity permits; titrate co-solvent to the lowest effective level.
• Replace DMF with safer polar aprotics where feasible (e.g., Cyrene or GBL in certain setups), recognizing compatibility and availability constraints.
• Use ethanol or isopropanol instead of chlorinated solvents for intermediate dilutions, if solubility allows.

Comparison (general, trade-offs):

• DMSO vs Cyrene: DMSO offers unmatched solvency and biocompatibility; Cyrene is bio-based and less hazardous but can be less broadly compatible and more viscous.
• Ethanol vs acetonitrile: Ethanol is renewable and lower hazard; ACN offers better polarity for many analytes but with higher toxicity and waste classification.

Operational greening:

• Miniaturize assays (384/1536-well) to reduce solvent usage.
• Employ sealed microplates to curb solvent evaporation and emissions.
• Consolidate solvent waste streams and adopt on-site solvent recovery where permitted.

Note: Validate that any alternative solvent maintains chemical stability and assay performance for TIM-3-IN-2 before adoption.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or clinical use is specified for this item. TIM-3-IN-2 is supplied strictly for research use only.

Context for discovery workflows (general; non-clinical):

• Reference tool/seed compound: Employed in early-stage screening, MoA elucidation, or as a benchmark in optimization series targeting immunoregulatory receptors.
• ADME/Tox exploration: Can be included in in vitro panels (microsomal stability, plasma protein binding, permeability) to develop handling SOPs for related chemotypes. Any data generated are method- and lot-dependent.
• Formulation screening (preclinical in vitro): Solubility/permeability enhancers (e.g., cyclodextrins, lipid-based vehicles) may be tested to support assay delivery; results are system-specific and not implied for this item.

Important limitations:

• Not an API, not an excipient, and not produced under GMP. No claims of safety/efficacy, dosing, or therapeutic benefit are made or implied.
• For research use only; not for use in humans or animals for therapeutic, diagnostic, or clinical purposes.

Physical Properties

Only item-specific values listed in Product Data may be treated as specifications. Where absent, consult the CoA/Spec Sheet.

• Appearance: 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.
• 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 to solids; if liquid, not specified for this item.
• pKa/logP: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/typical practice for small-molecule screening ligands — not a spec):

• Dissolution is commonly attempted first in dry DMSO to prepare a 10–50 mM stock solution, then diluted into assay buffers, media, or aqueous systems containing co-solvent (0.1–1% DMSO typically tolerated in many in vitro systems). If insoluble, DMF or ethanol can be evaluated; avoid prolonged exposure to moisture and light until stability is confirmed.
• If a free base/acid is present (unknown here), ionization state will affect solubility; salt formation may improve handling. Verify stability (freeze–thaw, hydrolysis, and oxidation sensitivity) using your internal analytics before long studies.

Quality and Grades

Item-specific grade information:

• Grade/Purity: Moligand™ — Aladdin Scientific screening-grade small-molecule ligand suitable for discovery research workflows.

What Moligand™ typically conveys (general explanation; refer to CoA for item specifics):

• Prepared and packaged for library/storage use with emphasis on structural identity and utility in biochemical, biophysical, and cell-based assays.
• Identity typically supported by spectroscopic methods (e.g., LC–MS, NMR) as stated on the CoA/Spec Sheet for the lot supplied. The exact test suite and acceptance criteria are lot-specific.
• Purity cut-offs for screening ligands may differ from analytical reference standards; check the CoA for assay-suitable purity and any noted residual solvents or counter-ions.
• UV transparency, residual water, peroxides, metal ion limits, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet. Do not assume absence/presence of stabilizers without documentation.

Practical notes for users:

• If low-UV background is critical (e.g., kinase binding by UV/Vis), verify the UV profile on arrival.
• For quantitative potency ranking, confirm assay purity by on-board LC to ensure no confounding impurities. If medicinal chemistry is planned, request or generate full analytical characterization to support SAR campaigns.

Reaction and Applications

Manufacturer Applications: Not specified in the listing; TIM-3-IN-2 is provided as a Moligand™ small-molecule research ligand in a discovery library context.

Typical research applications for small-molecule ligands targeting immunoregulatory proteins (general guidance; not item-specific performance claims):

• Biochemical binding assays: Use in fluorescence polarization, TR-FRET, HTRF, or AlphaScreen to explore target engagement. A competition format with a labeled probe can help define relative affinity.
• Biophysical methods: Differential scanning fluorimetry (thermal shift), microscale thermophoresis, SPR/BLI for KD estimation. Ensure solvent blanks and DMSO matching across injections.
• Cell-based readouts: Reporter assays or phenotypic screens to observe pathway-relevant modulation. Control for DMSO and cytotoxicity windows.
• Selectivity profiling: Panel screens across related immunoglobulin-like receptors can reveal off-target trends; use orthogonal readouts to confirm genuine engagement.
• Chemical liability assessment: Evaluate redox activity, aggregation (detected via detergent-sensitive inhibition), and PAINS alerts to avoid false positives.

Practical tips:

• Prepare fresh DMSO stocks, aliquot, and avoid freeze–thaw cycling. Include cosolvent-matched vehicle controls. Confirm compound stability under assay conditions (light, pH, temperature) by LC–MS.

Reaction Conditions

No specific synthetic or transformation conditions are provided for TIM-3-IN-2.

General conditions relevant to heteroaromatic ligand synthesis and diversification (literature guidance; not item-specific):

• Cross-couplings: Pd-catalyzed Suzuki–Miyaura (aryl/heteroaryl boronates + halides) in mixed aqueous-organic solvents (e.g., dioxane/H2O, K2CO3 or Cs2CO3, 60–100°C). For challenging N-heteroaryl chlorides, Pd(XPhos)-type catalysts or nickel systems may be advantageous.
• Buchwald–Hartwig amination: Aryl bromides/chlorides with primary/secondary amines under Pd/Ligand (BrettPhos, RuPhos) with NaOtBu or Cs2CO3 in toluene/dioxane at 80–110°C.
• SNAr: Activated nitro/fluoro aromatics with amines/thiols under polar aprotic solvents (DMF/DMSO), base (K2CO3), 25–80°C.
• Amidation: HATU/EDC coupling in DMF/DCM or green alternatives (EtOAc, 2-MeTHF) when compatible; monitor for epimerization if chiral centers are present.

Assay preparation conditions (general):

• Stock solutions: 10–50 mM in anhydrous DMSO; store aliquots at −80°C. Thaw on ice, dilute into buffer to final ≤0.1–1% DMSO.
• Stability checks: LC–MS after 24–48 h at assay temperature to track degradation or adsorption.

All conditions above are generic references and must be adapted to the confirmed structure and properties of the specific lot.

Safety and Handling

Hazard classification data are not provided in this listing. Always consult the product SDS for authoritative guidance.

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

General laboratory precautions for research ligands:

• Use in a chemical fume hood. Avoid inhalation, ingestion, and skin/eye contact.
• PPE: laboratory coat, safety glasses or goggles, and suitable chemical-resistant gloves (e.g., nitrile). Consider double-gloving for extended handling with DMSO solutions.
• Handling: Minimize exposure to ambient moisture and light until stability is known. For weighed solids, use antistatic tools and microspatulas. For solutions, use dry, oxygen-free solvents if the compound is air/moisture sensitive (unknown here).
• Incompatibilities: Unknown; as a precaution, avoid strong oxidizers/reductants and extremes of pH without prior compatibility assessment.
• First aid (overview): Eye/skin contact—rinse with water for at least 15 minutes; remove contaminated clothing. Inhalation—move to fresh air. Ingestion—rinse mouth, seek medical attention. Provide SDS to medical responders.
• Waste: Collect solutions and contaminated disposables as organic chemical waste per institutional and local regulations.
• For research use only. Not for human or veterinary use.

Solvent Selection

Item-specific solubility data are not provided. The following guidance is general for small-molecule screening ligands and should be validated experimentally.

Primary stock solvent (typical practice; not a specification):

• DMSO (anhydrous) is the default for 10–50 mM stocks due to broad solubilizing power and compatibility with most in vitro assays at 0.1–1% v/v.

Secondary options when needed:

• DMF (anhydrous) for poorly soluble heteroaromatics; often diluted into aqueous buffers after initial dissolution.
• Ethanol or isopropanol for more lipophilic scaffolds; verify assay tolerance.
• Aqueous buffer with co-solvent and surfactant (e.g., 0.01–0.05% polysorbate 20/80) if non-specific adsorption is observed; test for activity effects.

Selection considerations:

• Polarity and ionization: If the compound is a weak base/acid (unknown here), pH adjustment near pKa can improve solubility; avoid extreme pH that may degrade the molecule.
• Protein binding: High serum/albumin conditions reduce free concentration; target free fraction through co-solvent control or protein-free buffers for biophysical readouts.

Quick comparison (general):

• DMSO: highest solvency, excellent chemical compatibility; may affect some cells above 0.5–1%.
• DMF: strong solvent, but higher toxicity; limit final concentration.
• Ethanol: more volatile, lower solvency; often acceptable up to ~0.5% in many assays.

Storage and Reconstitution

Item-specific logistics:

• Storage Conditions: Store at −80°C.
• Shipped In: Dry ice packs + Cold packs.

Reconstitution (general guidance; not a specification):

• Solvent: Dissolve first in anhydrous DMSO to create a concentrated stock (e.g., 10–50 mM). If insoluble, evaluate DMF or ethanol. Item-specific solubility is not provided; confirm experimentally.
• Technique: Warm vial briefly to ambient in a desiccated environment before opening to avoid condensation. Weigh quickly, cap tightly after aliquoting, and purge headspace with inert gas if long-term storage is planned.
• Aliquoting: Prepare single-use aliquots to avoid freeze–thaw cycles. Store aliquots at −80°C in sealed, low-bind tubes or crimp vials.
• Light/moisture: Protect from light and humidity until stability is established.

Stability and specifications:

• Long-term stability, residual solvents, water content, and degradation pathways: Not specified for this item; refer to CoA/Spec Sheet. Re-verify integrity by LC–MS or HPLC prior to critical experiments.

Use limitations:

• For research use only. Not for human or veterinary use. Dispose of unused material in accordance with institutional and local regulations.

Structure and Identity

Concise research ligand entry for a small-molecule inhibitor candidate annotated by name only.

• Product name: TIM-3-IN-2 (SKU: T1498069)
• CAS: 1113126-49-0
• Grade: Moligand™ (screening-grade research ligand)
• 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 features (general, literature context — not item-specific):

• TIM-3 small-molecule tool compounds reported in the literature span diverse heteroaromatic scaffolds (e.g., bicyclic/tri-cyclic N-heteroaromatics) that present hydrogen-bond donors/acceptors and lipophilic surfaces for binding to immunoregulatory protein pockets. Specific functional groups for TIM-3-IN-2 are not provided in this listing.

2D structure description (item-specific structure not provided):

• Not specified for this item; refer to CoA/Spec Sheet. If provided, include: ring system(s), heteroatom pattern (N/O/S), ionizable centers, and stereogenic elements. Without those details, treat TIM-3-IN-2 as an uncharacterized research ligand entry for screening and assay development.

Synthetic Utility

The structure of TIM-3-IN-2 is not disclosed in this listing; therefore, specific synthetic transformations for this exact molecule cannot be enumerated.

General considerations for small-molecule ligand scaffolds (literature-informed, not item-specific):

• Common features: heteroaromatic cores (e.g., pyridines, quinazolines, benzimidazoles) with substituents modulating hydrogen-bonding, lipophilicity, and vector geometry for protein binding.
• Typical bond constructions: C–N aryl amination (Buchwald–Hartwig), Suzuki–Miyaura or Negishi couplings for aryl–aryl/heteroaryl linkages, nucleophilic aromatic substitution on activated rings, and late-stage amidation/sulfonamidation for polarity tuning.
• Diversity points: Variation of ring substitution patterns, linker length/rigidity, and heteroatom counts to explore SAR around key receptor contacts.
• Physicochemical tuning: Iterative control of cLogP, TPSA, and pKa to balance potency, selectivity, and solubility; salt selection may improve solid-state manageability.

If you intend to derivatize TIM-3-IN-2 for SAR:

• Obtain or elucidate the exact structure (CoA/Spec, NMR, LC–MS). Identify robust diversification handles (halides, boronates, anilines, nitriles).
• Establish an analytical panel (LC–MS, 1H/13C NMR, HRMS) and a stability screen (pH/light/oxidant) to guide synthetic campaigns.

Target Specificity

Only product data may be used here.

• Target, binding epitope, species reactivity, and assay-validated selectivity: Not specified for this item; refer to CoA/Spec Sheet.

Note: Although the name suggests relevance to the TIM-3 pathway, no item-specific binding or selectivity data are provided in this listing. Users should independently determine target engagement and specificity under their experimental conditions.

Häufig gestellte Fragen

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 ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 1113126-49-0, the molecular formula is C25H23N3O6, and the molecular weight is 461.47 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.