Nur77 modulator 2 , CAS No.2055829-03-1

CAS: 2055829-03-1 Cat. No.: N1455297 Formula: C₂₆H₂₅NO₅ Molecular Weight: 431.48

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Nur77 modulator 2, a Nur77 modulator ( K d of 0.35 μM), is a potent and orally active inflammation inhibitor. Nur77 modulator 2 modulates the colocalization of Nur77 at mitochondria.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Molecular Weight

431.48

Application Protocols

The following are general, non-item-specific workflows for small-molecule modulators of nuclear receptors such as NR4A1 (Nur77). Optimize for your system.

• Stock preparation:

  • Dissolve in an appropriate solvent (typically DMSO) to 10–50 mM. Sonication or gentle warming (<40°C) may aid dissolution. Filter if needed.
  • Aliquot and store at −20°C; avoid repeated freeze–thaw.

• Cell-based NBRE-luciferase reporter assay (general):

  • Transfect cells with NBRE-luciferase reporter and normalization control (e.g., Renilla). After 24 h, treat with serial dilutions of the compound (maintain constant DMSO ≤0.5% v/v). Incubate 6–24 h.
  • Read luciferase activity, normalize, and generate concentration–response curves. Include vehicle and positive/negative controls.

• Biochemical/biophysical target-engagement (general):

  • Differential scanning fluorimetry (DSF): Incubate purified NR4A1 LBD with SYPRO Orange and compound; record Tm shifts.
  • SPR/BLI: Immobilize NR4A1 LBD; inject compound series to derive kinetic/affinity parameters.

• Counterscreens:

  • Test against related receptors (NR4A2/NR4A3) and pathway-agnostic cytotoxicity (e.g., CellTiter-Glo) to assess selectivity and nonspecific effects.

Note: No item-specific concentrations, potencies, or control compounds are provided for this SKU.

Biological Roles

Context on Nur77 (NR4A1) biology (general background; not item-specific):

• Nur77 (NR4A1) is an orphan nuclear receptor that functions as a ligand-regulated transcription factor. It binds Nur response elements (NBREs) as a monomer and can heterodimerize with other nuclear receptors under certain contexts.
• Biological pathways: NR4A1 participates in immediate-early gene responses, T-cell receptor signaling, metabolic adaptation, mitochondrial stress responses, and apoptosis-related pathways. Activity is cell-type and context dependent.
• Modulation: Small molecules can influence NR4A1 by direct ligand binding to the ligand-binding domain, altering coactivator/corepressor recruitment, or indirectly via signaling cascades that modulate NR4A1 expression, localization, or post-translational modification.
• Readouts commonly monitored: Transcriptional reporter activity (NBRE-luc), mRNA levels of NR4A target genes, nuclear–cytoplasmic distribution changes, and protein stability.

Important caveats:

• Selectivity vs. closely related receptors (NR4A2/NURR1, NR4A3/NOR-1) varies widely among reported modulators; cross-screening is essential.
• Some small molecules act through redox or mitochondrial pathways that secondarily affect NR4A1 signaling; orthogonal assays are recommended to delineate mechanism.

Note: No item-specific potency, selectivity, or mechanism data are provided here. All biological uses are for research only.

Buffer Applications

This product is not a buffering reagent. However, buffer composition can critically influence small-molecule assay performance.

General assay buffer guidance (not item-specific):

• Cell-based assays: Use culture medium with serum consistent with the model system. Keep final DMSO (or other cosolvent) ≤0.5–1% v/v to minimize cytotoxicity and off-target effects.
• Biochemical assays: Typical buffers include 25–50 mM HEPES or Tris, 100–150 mM NaCl, pH 7.2–7.5, with 0.005–0.05% nonionic detergent if aggregation is a risk. Add 1–2 mM DTT or TCEP only if redox stability of the target requires it.
• Solubility management: Prepare a concentrated organic stock and add last to the buffer under vigorous mixing to prevent local supersaturation and precipitation.
• Adsorption mitigation: Include low protein (e.g., 0.1% BSA) if nonspecific binding to plastics is suspected and assay-compatible.

Note: Optimize buffer salt, pH, and additives to the specific target protein and readout. No item-specific buffer recipes are provided for this SKU.

Green Alternatives

Greener practice here concerns solvent and process choices for handling and screening, since the compound’s structure is not provided.

Opportunities for greener handling (general):

• Stock solvents: Consider ethanol or PEG-400 in place of DMSO when compatible with the assay and solubility, recognizing potential limits in solvating power.
• Minimize solvent volumes: Use higher-concentration stocks to reduce total organic solvent in assays (keep final ≤0.5% v/v when possible).
• Micro-scale and automation: Miniaturize assays (e.g., 384/1536-well formats) to lower solvent and compound use.
• Waste reduction: Consolidate DMSO-containing waste and implement solvent recovery where feasible.

Balanced comparison (general expectations):

| Option | Pros | Cons | |---|---|---| | DMSO | Broad solubility; low volatility; assay-compatible at ≤0.5–1% | Environmental persistence; potential cellular toxicity at higher % | | Ethanol | Renewable; easier disposal | Lower solubilizing power; volatility; protein effects in some assays | | PEG-400 | Low volatility; good safety profile | Viscous; can interfere with some readouts | | MeCN | Low viscosity; HPLC-friendly | Toxicity; VOC; protein denaturation risk |

Note: Selection must be guided by solubility and assay tolerance. Validate any switch from DMSO with control experiments.

Pharmaceutical Uses

This product is supplied strictly for research use and is not intended for human or veterinary applications.

Context (general, not item-specific):

• Screening/reference compound: May be used in discovery workflows to explore modulation of the NR4A1 pathway in vitro. Any data from such studies are preclinical and exploratory.
• Pre-formulation research: Solubility, stability, and permeability assessments (e.g., PAMPA, microsome stability) can inform structure–property relationships for chemical series, but there are no pharmacopeial or excipient roles implied for this item.
• Regulatory status: Not a pharmacopoeial standard and not GMP-grade.

Important limitations:

• No claims regarding safety, efficacy, dosage, or therapeutic applications are made or implied.
• For formulation-type experiments, confirm salt form and purity on the CoA/Spec Sheet before calculating concentrations or dosing in nonclinical models.

Physical Properties

Item-specific physicochemical data are not provided in this listing. Avoid assuming properties from the name alone.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• pKa / logP / logD: Not specified for this item; refer to CoA/Spec Sheet.
• UV/Vis characteristics (λmax, cutoff): Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

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

• Screening compounds are commonly prepared as 10–50 mM DMSO stocks; actual solubility must be verified empirically.
• If the compound contains ionizable groups (unknown here), pH-adjusted aqueous buffers with ≤1% DMSO or cosolvents (EtOH, PEG-400) may improve working solubility in assays.
• Light or moisture sensitivity cannot be assumed. Protect from light and air as a precaution when the structure is unknown.

Recommendation:

• For precise handling, consult the item’s CoA/Spec Sheet for any available purity, solvent content, and spectral data (HPLC/LC–MS/NMR) that inform solubility and stability.

Quality & Grades

Item-specific grade and purity are not listed here.

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

Context and expectations (general, not item-specific):

• Small-molecule library compounds are commonly supplied at ≥95% purity by HPLC with structure confirmation by LC–MS and/or NMR, but these are not guaranteed for this SKU unless stated on the CoA/Spec Sheet.
• Chromatographic purity does not guarantee biological selectivity; off-target activity should be evaluated experimentally.
• If a stabilizer or counter-ion is present (e.g., HCl salt, TFA salt), it will be listed on the CoA. None are specified here.

What to check on receipt:

• Confirm identity and purity on the CoA/Spec Sheet (HPLC traces, LC–MS, NMR where available).
• Verify lot-specific solvent content (e.g., residual MeOH, H2O) and salt form, as these affect massing and solution prep.
• If using in HTS, request or generate orthogonal analytical data to verify integrity post-shipping (e.g., re-run LC–MS).

Reaction & Applications

This product is intended as a research probe/screening compound rather than as a synthetic reagent.

• Synthetic reactions: Not typically applicable. Without a known structure, no guidance on reactivity, functional-group tolerance, or catalytic transformations can be given for this item.

Applications in discovery biology/chemical biology (general, not item-specific):

• Target validation: Evaluate cellular readouts associated with Nur77 (NR4A1) pathway activation or repression via reporter assays (e.g., NBRE-driven luciferase), qPCR of Nur77-responsive genes, or phenotypic endpoints consistent with NR4A signaling.
• Mechanistic assays: Thermal shift (DSF), SPR/BLI, or cellular CETSA to assess direct target engagement (requires purified protein or validated cellular system). These assays establish binding and engagement but require structure/quality confirmation.
• SAR exploration: Use as a reference control within a series to benchmark potency and selectivity versus NR4A1 relatives (NR4A2/NURR1, NR4A3/NOR-1), acknowledging that specificity data for this item are not supplied.

Notes:

• Always verify compound integrity (LC–MS) before key experiments.
• Confirm that effects are not due to aggregate formation by adding low concentrations of nonionic detergent and testing dose-dependence with different cell densities.

Reaction Conditions

Not typically applicable. This product is not provided as a reagent for chemical synthesis, and no structure is disclosed to suggest reaction manifolds.

Practical laboratory conditions relevant to handling (general, not item-specific):

• Solution preparation: Make concentrated stocks in DMSO or a suitable organic solvent; filter through 0.22 µm PTFE if particulate is observed and if the compound is known to be stable and non-adsorptive under those conditions.
• Assay temperature: Most biochemical and cell assays are conducted at ambient temperature or 37°C; verify that the compound remains soluble and stable over the assay duration.
• Light/oxygen sensitivity: Unknown. Minimize exposure and consider amber vials and inert headspace for long incubations.

Note: For any chemical reaction planning with this item (e.g., derivatization), obtain structural details and consult primary literature for precedent and conditions.

Safety & Handling

Safety statements specific to this item are not provided in the listing and must be taken from the official 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 (good practice; not item-specific):

• Handle in a chemical fume hood. Avoid inhalation of dust/aerosols and contact with skin/eyes.
• Wear appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves (e.g., nitrile). If aerosol/dust formation is possible, use respiratory protection per institutional SOPs.
• Avoid ingestion and environmental release. Collect waste in properly labeled containers; follow local regulations.
• Storage incompatibilities are unknown. As a precaution, segregate from strong oxidizers/acids/bases until specific compatibility is known.
• Thermal/photolytic stability is unknown; minimize exposure to heat and light during handling.

First-aid overview (refer to SDS for authoritative guidance):

• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
• Ingestion: Rinse mouth; seek medical advice. Do not induce vomiting unless directed by medical personnel.

Note: This product is for research use only.

Solvent Selection

Without a disclosed structure, solvent choice should be guided by small-scale solubility screening and the intended assay system.

• Primary stock solvent (general best practice):
  • DMSO is the default for small-molecule stocks (e.g., 10–50 mM), due to broad solubilizing power and compatibility with many biological assays at ≤0.5% v/v final.
• Alternative organic solvents (if DMSO is unsuitable):
  • Ethanol (EtOH), N,N-dimethylformamide (DMF), acetonitrile (MeCN), or PEG-400. Verify assay and plasticware compatibility.
• Aqueous use:
  • Prepare a concentrated organic stock, then dilute into buffer to a final organic content typically ≤0.5–1% v/v. Include nonionic surfactants (e.g., 0.01–0.05% Tween-20 or Pluronic F-127) only if required and assay-compatible.

Practical tips (general):

• Perform a solubility/ruggedness check across a cosolvent mini-panel (DMSO, DMF, EtOH, MeCN) at target concentration.
• Monitor for precipitation after dilution into buffer over the experimental timeframe (turbidity, DLS, or UV baseline drift).
• Adsorption losses can occur with hydrophobic compounds; use low-bind plastics or glass vials.

Comparison (general expectations):

• DMSO: Highest solvating power; possible cellular toxicity >0.5–1% v/v.
• EtOH: Good compatibility in enzymatic assays up to ~1% v/v; lower solubility ceiling.
• MeCN: Low viscosity; good for HPLC; may denature proteins at modest percentages.

Storage & Reconstitution

Item-specific conditions:

• Storage Conditions: Store at −20°C.
• Shipped In: Ice chest + ice pads.

Reconstitution and handling (general best practice; not item-specific):

• Solvent: Prepare concentrated stocks in DMSO unless otherwise indicated on the CoA/Spec Sheet. Alternative solvents (EtOH, DMF, MeCN, PEG-400) may be used based on solubility and assay compatibility.
• Concentration: Common stock ranges are 10–50 mM; confirm solubility empirically.
• Aliquoting: Dispense into single-use or limited-use aliquots to prevent repeated freeze–thaw. Use low-bind tubes if adsorption is suspected.
• Light/moisture: Protect from light and moisture until more is known about stability.

Stability (item-specific data not provided):

• Solution and solid-state stability: Not specified for this item; refer to CoA/Spec Sheet.
• Freeze–thaw cycles: Minimize; discard aliquots showing precipitation or discoloration after thawing.

Disposal:

• Dispose of unused material and solutions as organic chemical waste per institutional and local regulations.

Research Use Note: For research use only.

Structure & Identity

Brief description: This product is supplied as a small-molecule screening compound labeled as a Nur77 modulator (research use only). Structure-level identifiers are not provided in this listing.

• SKU: N1455297
• Product Name: Nur77 modulator 2
• CAS: 2055829-03-1
• 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.
• InChI / InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, not item-specific):

• Without a provided structure, functional groups, heteroatoms, ring systems, or stereochemical elements cannot be described for this item.
• For experimental planning (e.g., solubility, stability), please consult the CoA/Spec Sheet or request structural information under applicable licensing and IP policies.

Category context:

• Category: 小分子和化合物库 (small-molecule library). Compounds in this category are typically provided for screening and target validation workflows rather than for use as synthetic reagents.

Synthetic Utility

This SKU is offered as a screening compound and is not positioned as a synthetic building block.

• Without a declared structure, no guidance can be given on functional-group interconversions, protecting-group strategies, or cross-coupling suitability for this item.
• If used in analytical or medicinal chemistry contexts, typical activities include:
  • Serving as a reference material for LC–MS method development (retention time, ionization behavior) once structure/mass are confirmed via CoA.
  • Benchmarking SAR within a series targeting NR4A1, pending known identity.

If synthetic derivatization is desired:

• Request or determine the structure and confirm availability/IP status prior to planning routes.
• Evaluate stability of putative functional groups (e.g., phenols, amides, heteroaryl nitrogens) only after structural disclosure; none can be assumed here.

Target Specificity

Item-specific target-binding data are not provided in this listing.

• Putative target (from product name): “Nur77” (NR4A1) pathway modulation is implied by the name; however, specificity, affinity, and selectivity data for this SKU are not specified for this item; refer to CoA/Spec Sheet.
• No information is supplied on activity type (agonist/antagonist/modulator subtype), EC50/IC50/Kd values, or selectivity versus NR4A2/NR4A3.

Caution:

• Establish target specificity experimentally using orthogonal assays (reporter gene, binding/biophysics, CETSA) and counterscreens to related receptors.
• Confirm identity and purity prior to biological testing.