TMP780 - ≥99% , CAS No.1422053-03-9

CAS: 1422053-03-9 Cat. No.: T646613 Fórmula: C₃₁H₃₀N₂O₄ Peso molecular: 494.58

GRAU & PUREZA ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

TMP780 is an inverse agonist of RORγt with an IC 50 of 13 nM. RORγt is a tractable agent target for the treatment of cutaneous inflammatory disorders

Form:Solid

IC50& Target:IC50: 13 nM (RORγt)

Especificações

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

TMP780 is an inverse agonist of RORγt with an IC 50 of 13 nM. RORγt is a tractable agent target for the treatment of cutaneous inflammatory disorders.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

O=C(N[C@H](C1=CC=C(C)C=C1C)C2=CC=CC=C2)CC3=CC=C(OC([C@@H](C4=C(C)ON=C4C)O)=C5)C5=C3

Peso molecular

494.58

Propriedades químicas e físicas

• Solubilidade: DMSO : 220 mg/mL (444.82 mM; Need ultrasonic)

Application Protocols

Item-specific facts (from Product Data)

• Tested applications, protocols, and recommended dilutions: Not specified for this item; refer to CoA/Spec Sheet.
• Research Use Note: For research use only.

General protocol templates (not item-specific)

• Preparation of DMSO stock: Allow vial to equilibrate to room temperature in a desiccator. Weigh quickly, dissolve in anhydrous DMSO to 10–50 mM, vortex, and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulates persist. Aliquot into low-bind tubes or plates.
• Plate setup for screening: Dispense compound by acoustic or pin-tool transfer to achieve desired final concentrations with ≤0.5% DMSO v/v. Include vehicle controls, positive controls (assay-dependent), and, if possible, an inactive analog control.
• Stability assessment: Incubate working solutions at assay temperature/time and analyze by LC–MS to confirm integrity. Store master plates at -20°C with desiccant; minimize freeze–thaw.
• Counter-screening for artifacts: Include detergent controls for aggregation, redox controls for ROS-sensitive assays, and fluorescence/luminescence interference tests when optical readouts are used.

Recordkeeping

• Capture lot number, concentration calculations, preparation dates, and storage conditions in LIMS/ELN to ensure traceability and reproducibility.

Biological Roles

Item-specific facts (from Product Data)

• No biological target, pathway, or MoA has been provided for TMP780.

General guidance (not item-specific; no medical/clinical claims)

• As a catalog small molecule, TMP780 may be used in discovery research to probe biochemical pathways, protein–ligand interactions, or cellular phenotypes. Prior to interpreting results, establish fundamental characteristics: permeability (e.g., PAMPA/Caco-2), stability in microsomes/cytosol, and plasma protein binding (if biological context requires).
• Evaluate common assay interferences:
  • Aggregation: perform detergent controls (e.g., 0.01% Triton X-100) or DLS.
  • Redox activity/quinone-like behavior: assess with orthogonal readouts.
  • Fluorescence interference: check excitation/emission overlap with assay dyes.
• Confirm on-target activity using concentration–response curves, inactive analogs, or chemogenomic profiling once the structure is known.
• If chemoproteomics or thermal shift assays are planned, ensure compound solubility at test temperatures and include vehicle controls.

Data integrity

• Record precise stock concentrations, final DMSO percentages, and exposure times. Where possible, corroborate biological effects with multiple assay formats to mitigate artifact-driven conclusions.

Note

• No biological role, target, or pathway is specified for this item; consult literature or internal screening data once the structure is disclosed.

Buffer Applications

Applicability

• TMP780 is a research small molecule, not a buffering agent. It is not typically used to establish or maintain pH in biochemical experiments.

Guidance for use with buffers (general)

• When dosing into buffered systems from DMSO stocks, confirm that the final DMSO concentration is within assay tolerance and does not perturb buffer capacity or biological readouts.
• If ionizable, the compound’s apparent solubility and speciation will depend on buffer pH and ionic strength. Once pKa values are known, choose buffer pH at least ±1 unit away from pKa to control ionization state during assays.
• Common assay buffers: PBS, HEPES, Tris, MOPS. Select based on compatibility with detection methods (e.g., avoid Tris with certain NHS-ester labeling reactions) and with any metal-mediated assays.

Practical steps

• Add compound solutions last to minimize localized supersaturation.
• Mix thoroughly (pipette mixing or plate shaker) and inspect for turbidity/precipitates.

Item-specific buffer properties

• pKa, buffer capacity, and solubility in specific buffers: Not specified for this item; refer to CoA/Spec Sheet if available.

Green Alternatives

Context

• TMP780 is supplied as a research-use small molecule. Green chemistry considerations are most relevant to solvents and processing rather than to the compound itself.

Greener solvent choices (general; not item-specific)

• For dissolution and assay preparation, prioritize lower-toxicity, lower-VOC solvents:
  • Water/buffer with minimal DMSO where feasible.
  • Ethanol over methanol when compatible with the assay.
  • Acetonitrile over DMF/NMP for chromatographic workups, with appropriate waste handling.
• For synthesis or purification involving this molecule, consider greener alternatives to traditional ethers and chlorinated solvents where technically feasible:
  • Replace dichloromethane with ethyl acetate, dimethyl carbonate, or cyclopentyl methyl ether (CPME) when separation and stability permit.
  • Replace THF with 2-MeTHF or CPME to reduce peroxide risk and improve sustainability.

Small comparison (general)

• DMSO: robust solvency, high boiling point; environmental load manageable with proper waste segregation.
• 2-MeTHF vs. THF: similar utility; 2-MeTHF is bio-based and lower peroxide formation (literature) but can carry aroma and different miscibility.
• EtOAc vs. DCM: EtOAc is less hazardous and readily biodegradable but offers lower density and different partitioning.

Operational tips

• Minimize DMSO percentage in biological assays to ≤0.1–0.5% v/v if compatible.
• Use microscale reactions and parallel evaporation to cut solvent volumes.
• Implement solvent recycling and cold traps to reduce emissions.

Pharmaceutical Uses

Applicability

• This product is supplied for research use only. It is not intended for human or veterinary use, diagnostics, or as an excipient in commercial formulations.

General formulation context (not item-specific)

• In early discovery, small molecules are commonly formulated as DMSO stocks for in vitro assays, or as simple vehicles (e.g., 10–20% PEG-400, 10% Solutol HS-15, 0.5% methylcellulose, or 5% DMSO/20% Captisol in saline) for exploratory in vivo research carried out under appropriate approvals. Any such use should consider solubility, stability, and vehicle tolerability to the biological system.
• For preformulation screening, determine:
  • Solubility across pH 1–8 and in cosolvent/complexation systems (e.g., cyclodextrins) if required by the research plan.
  • Chemical stability (pH, light, oxidative) and physical stability (precipitation risk) during storage and dosing.

Regulatory note

• No pharmacopeial status, GMP grade, or excipient designation is provided for this item. For any work beyond discovery research, obtain appropriate quality documentation and consider sourcing GMP-grade material.

Item-specific information

• Grade/purity, polymorph form, and salt/solvate state: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific facts (from 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• logP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.

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

• Screening compounds of this class are commonly supplied as crystalline or amorphous solids and are frequently reconstituted in anhydrous DMSO to 10–50 mM for plate storage. If water solubility is needed, co-solvent systems (DMSO→aqueous buffer), or pH adjustment may be explored once ionizable groups are known.
• If the compound contains labile motifs (e.g., acid chlorides, aldehydes, anhydrides), avoid aqueous environments; if it bears base-labile esters or carbamates, minimize prolonged exposure to basic media.
• Hygroscopicity and polymorphism can impact handling and assay reproducibility. If observed, record mass quickly and store desiccated.

Measurement tips (general)

• Determine approximate solubility by preparing a DMSO stock and performing serial dilutions into the intended assay buffer; inspect for precipitation or Tyndall scattering.
• If the structure becomes available, estimate ionization with computational pKa prediction to guide buffer selection and quantify logD7.4 for permeability modeling.

Quality and Grades

Item-specific facts (from Product Data)

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

How to interpret grade (general guidance)

• Research-grade screening compounds are typically supplied at ≥95% purity by HPLC/LC–MS unless otherwise noted. However, do not assume; verify via CoA and, when critical, perform in-house QC (orthogonal HPLC methods, qNMR, LC–HRMS) to confirm identity, purity, and counterion/solvent content.
• If a salt form or solvate is used, confirm the exact form (e.g., HCl salt, TFA salt, hemihydrate) as this affects molecular weight, solution preparation, and assay concentrations.
• Low UV background and low residual solvents are relevant if using UV-based detection; for bioassays, residual reactive impurities (e.g., aldehydes, peroxides, metals) should be controlled. For this item, specific limits are not specified; refer to CoA/Spec Sheet.

Stabilizers and additives

• No stabilizer information is provided for this item. If you suspect instability (e.g., hydrolysis, oxidation), consider inert-atmosphere storage, desiccation, light protection, and single-use aliquots.

Recommended user QC (general)

• Record batch/lot number on all data.
• Run a quick LC–MS purity check after reconstitution.
• If the compound is chiral, ascertain enantiomeric/diastereomeric purity where relevant to biological data.

Reaction and Applications

Item-specific facts (from Product Data)

• Manufacturer applications: Not provided.

General research applications for catalog small molecules

• Screening and hit identification: Compounds like TMP780 are commonly used as members of small-molecule libraries for high-throughput or focused screening to probe biochemical or cellular phenotypes. With structure and target not specified, TMP780 should be handled as a tool candidate for phenotypic or target-based assays.
• Assay development: After initial activity observation, orthogonal assays (biochemical vs. cellular) and counter-screens (e.g., aggregation, redox cycling, fluorescence interference) should be employed to deconvolute mechanism-independent artifacts.
• SAR exploration: If analogs are available, construct matched molecular pairs to elucidate potency–property relationships (lipophilicity, HBD/HBA counts, polar surface area) once the structure is known.
• Chemical biology: Use as a probe only after confirming specificity, reversibility, and lack of pan-assay interference (PAINS) behavior.

Best practices

• Prepare fresh DMSO stocks and minimize freeze–thaw cycles. Track plate map, lot, and dilution sequence meticulously.
• Assess compound stability in assay media (time-course LC–MS) to rule out rapid degradation.
• Measure concentration by UV or quantitative NMR if needed to reduce pipetting/concentration errors.

Note: Without structural and target data, no specific reaction chemistry (e.g., named reactions) can be advised for this item.

Reaction Conditions

Item-specific facts (from Product Data)

• No reaction-related recommendations or conditions are provided for TMP780.

General guidance (not item-specific)

• If using TMP780 as a reagent or intermediate (structure-dependent), standard small-molecule reaction conditions apply, but should be tailored to the actual functional groups present. Examples include:
  • Cross-couplings: Pd-catalyzed Suzuki/Buchwald–Hartwig in dioxane/EtOH, toluene, or 2-MeTHF; bases K3PO4, Cs2CO3; 60–120°C under inert atmosphere.
  • Amide couplings: HATU/EDC/HOBt or greener alternatives (CDI, DMTMM) in DMF, MeCN, or EtOAc; room temperature to 40°C.
  • Nucleophilic substitutions: Polar aprotic solvents (MeCN, DMF) at ambient to reflux, depending on leaving group.
• Always confirm chemical compatibility and stability of TMP780 (once known) under chosen conditions by small-scale trials and LC–MS monitoring.

Assay preparation conditions (commonly applicable)

• Stock solutions: 10–50 mM in dry DMSO, stored as single-use aliquots at -20°C.
• Working concentrations: Prepare fresh dilutions into assay buffer; typical final DMSO 0.1–1% v/v.
• Stability checks: Reassess potency after 24–48 h at assay temperature to detect degradation or adsorption.

Note

• The above are generic literature-level conditions and not specifications for this item.

Safety and Handling

Item-specific facts (from Product Data)

• GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
• Storage conditions: Store at -20°C.
• Shipping: Shipped in ice chest with ice pads.

General laboratory safety (not item-specific; always defer to SDS)

• Personal protective equipment (PPE): Safety glasses, lab coat, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a fume hood to control dust/vapor exposure.
• Incompatibilities/precautions: Until functional groups are known, avoid strong oxidizers and strong acids/bases. Keep away from ignition sources if volatile solvents are used for reconstitution. Assume the dust may be irritating—avoid inhalation and contact with skin/eyes.
• First aid overview: If inhaled, move to fresh air; for skin/eye contact, rinse with water for at least 15 minutes and remove contaminated clothing; if ingested, rinse mouth and seek medical attention. Provide the SDS to healthcare providers.
• Spill/leak response: Contain with inert absorbent, avoid dust generation, collect in sealed container for disposal. Decontaminate area with suitable solvent/detergent per institutional protocol.
• Waste disposal: Dispose of as organic laboratory waste in accordance with local regulations. Do not discharge to drains.

Special notes

• Because item-specific hazards are not provided, adopt a conservative approach: treat as potentially harmful or irritant. Review the SDS prior to first use for authoritative hazard, toxicological, and environmental information.

Solvent Selection

Item-specific facts (from Product Data)

• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

General solvent strategy for small-molecule screening compounds

• Primary stock solvent: Anhydrous DMSO is the default for most drug-like molecules due to broad solvating power and compatibility with microplate assays. Typical stocks: 10–50 mM.
• Cosolvent systems: For aqueous assays, dilute DMSO stocks into buffer to a final DMSO content generally ≤0.1–1% v/v to minimize biological interference. If precipitation occurs, consider small amounts of ethanol, acetonitrile, or PEG-400 as cosolvents, subject to assay tolerance.
• pH-driven solubility: If the compound is weakly basic, modest acidification (pH 4.5–6) can improve aqueous solubility; for weak acids, adjust toward pH 8–9. Confirm compound stability before using extreme pH.
• Volatile organic solvents: For synthetic manipulations (if applicable), choose based on the compound’s polarity once known. Ethyl acetate, acetonitrile, methanol, or THF are common. Always verify stability to protic/oxidizing conditions.

Quick comparison (general)

• DMSO: highest solvency, high boiling point, hygroscopic.
• DMF/NMP: strong solvency but higher hazard; use only if necessary.
• EtOH/MeOH: good miscibility with water; may affect biological assays.

Practical tips

• Warm gently (room temperature to 37°C) and vortex/sonicate to aid dissolution. Avoid prolonged heating.
• Filter 0.2 µm if particulate persists to ensure assay clarity, provided the compound is not strongly adsorptive.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at -20°C.
• Shipping: Ice chest with ice pads.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General storage guidance (not item-specific)

• Keep container tightly closed under dry, inert atmosphere if feasible. Protect from light if chromophores are suspected. Use desiccant in secondary containment to minimize moisture ingress during freezer storage.
• Avoid repeated freeze–thaw cycles. Prepare single-use aliquots upon first opening.

Reconstitution guidance (general)

• Preferred solvent: Anhydrous DMSO. Typical stock concentration: 10–50 mM depending on solubility.
• Procedure: Allow vial to reach room temperature before opening to prevent condensation. Weigh quickly, add prewarmed solvent, vortex, and sonicate briefly if needed. Verify concentration by UV or qNMR if critical.
• Working solutions: Dilute DMSO stocks into the desired buffer or medium with gentle mixing. Aim for final DMSO ≤0.1–1% v/v unless the system tolerates more. Inspect for precipitation; if present, adjust concentration, temperature, or cosolvent fraction.

Stability monitoring

• If long-term storage is planned, periodically check integrity by LC–MS or HPLC after 3–6 months.

Disclaimers

• Many specifications (purity, exact solubility, stability, salt/solvate form) are not provided. Refer to the CoA/Spec Sheet and SDS for authoritative guidance before use.

Structure and Identity

Item-specific facts (from Product Data)

• SKU: T646613
• Product name: TMP780
• CAS: 1422053-03-9
• 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.

Interpretive notes (general)

• Structural features: The supplier has not provided structural descriptors, so ring systems, heteroatoms, and functional-group content cannot be summarized for this specific lot. If you require unambiguous identity information (including stereochemistry), please consult the Certificate of Analysis (CoA), Spectral Data (1H/13C NMR, HRMS), or obtain the structure by contacting technical support.
• 2D description: Without SMILES/InChI, a textual 2D motif cannot be reliably described. If a structure is later supplied, we can provide a line‐notation check, atom count, heteroatom inventory, and typical tautomer/ionization states at physiological pH.

Best practices (general guidance)

• For registration in ELN/LIMS, use the CAS (1422053-03-9) as the primary key until a structural identifier is available.
• If you will use this material in structure–activity relationship (SAR) studies, request the exact stereochemical specification and any salt/solvate information to avoid ambiguity in potency data.

Synthetic Utility

Applicability

• The structure of TMP780 is not provided; therefore, specific synthetic transformations, functional group interconversions, and named-reaction participation cannot be defined for this item.

General considerations (not item-specific)

• If TMP780 is intended as a building block, request the exact structure, including any protecting groups, to plan forward or divergent synthesis.
• Typical strategies for drug-like scaffolds include:
  • Late-stage diversification via C–H activation, cross-coupling (Suzuki, Buchwald–Hartwig, Sonogashira), or electrophile/nucleophile introductions contingent on aryl halides, boronates, amines, or alcohols present.
  • Polarity tuning via amide/urea/carbamate formation to explore SAR.
  • Heterocycle elaboration or N-oxide/sulfonylation if heteroatoms exist in the core.
• Purification: Use normal- or reverse-phase chromatography guided by LC–MS; consider crystallization or salt formation to enhance purity and solid handling.

Data integrity

• Track exact stoichiometry and salt content for accurate yield and concentration reporting.

Item-specific note

• Without SMILES/InChI, do not assume reactive handles or stability. Obtain the CoA or structural file before planning synthetic campaigns.

Target Specificity

Item-specific facts (from Product Data)

• Target, pathway, and selectivity data: Not specified for this item; refer to CoA/Spec Sheet or internal screening reports.

General guidance (not item-specific)

• Establish specificity by testing against panels of related enzymes/receptors, off-target counterscreens, and orthogonal assay formats. Use concentration–response curves and kinetics to differentiate competitive, noncompetitive, or irreversible behavior.
• Evaluate liabilities such as frequent hitters (PAINS), covalent reactivity, redox cycling, and aggregation using established filters and experiments.
• If proteome-wide profiling is planned, consider CETSA/TPP or activity-based protein profiling (ABPP) when appropriate and only after confirming basic solubility and stability.

Documentation

• Record experimental conditions, lot number, and precise formulation to ensure reproducibility and traceability.

Note

• No item-specific target information is available for TMP780 in the provided data.

Perguntas frequentes

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 1422053-03-9, the molecular formula is C31H30N2O4, and the molecular weight is 494.58 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.