This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
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Application Protocols
Item-specific, tested applications: Not provided for this product. There are no validated protocols or recommended dilutions in the Product Data.
General protocols for using small molecules in assays (to be adapted empirically):
Stock solution: Dissolve in anhydrous DMSO to 10–50 mM if solubility permits. Vortex and sonicate briefly. Optionally filter through 0.22 µm PTFE for sterility/clarity.
Working solutions: Dilute stocks into assay buffer or culture media with constant final DMSO fraction (commonly ≤0.5–1% v/v). Include vehicle controls at matching solvent content.
Serial dilutions: Prepare half-log or log dilutions for potency curves; perform in polypropylene plates to minimize adsorption.
Stability check: Hold working plates at assay temperature and re-read absorbance/LC–MS at end-of-run to confirm no precipitation/degradation.
Data quality controls: Include positive/negative controls, Z′-factor assessment for HTS, and orthogonal confirmation to mitigate artifacts.
All parameters above are general best practices; optimize for your specific assay and verify compatibility with RO-5963 empirically.
Biological Roles
Item-specific biological function: Not specified for this item; no target, pathway, or mode-of-action information is provided in the Product Data.
Context for small-molecule library members (general guidance):
Discovery role: Such compounds are typically used as chemical matter in primary and secondary screening to identify potential modulators of enzymes, receptors, transporters, or cellular phenotypes.
Follow-up characterization: If activity is observed, deconvolute mechanism using target engagement assays (CETSA, NanoBRET), genetic orthogonalization (CRISPR KO/knockdown), and selectivity panels.
ADME liabilities to evaluate early: Solubility limits, chemical stability in assay buffers and microsomes, plasma protein binding, and permeability (e.g., PAMPA or MDCK). These influence whether observed activity translates across assay formats.
Artifact controls: Include redox, fluorescence interference, and colloidal aggregation controls to ensure that any apparent biological role is specific and reproducible.
Research use note: For research use only. No clinical, diagnostic, or therapeutic claims are made or implied for this item.
All target-specific or pathway-specific roles for RO-5963 are not provided in the Product Data and must be determined experimentally if relevant.
Buffer Applications
RO-5963 is a small-molecule library compound rather than a buffering reagent. As such, it is not typically used to formulate buffer systems.
Item-specific: No pKa or ionic properties are provided; buffer-related specifications are not available for this item.
Practical guidance (if compound must be used in buffered systems for assays):
Prepare compound stocks in an appropriate organic vehicle (commonly DMSO) and dilute into assay buffer, keeping final organic content low (≤0.5–1% v/v) to preserve biological system integrity.
If the compound is ionizable (unknown here), buffering near its pKa ±1 may improve solubility and stability; determine pKa experimentally if needed (UV-metric, potentiometric titration) before large studies.
For true buffering needs, select established buffers (e.g., phosphate pH 6–8, HEPES pH 6.8–8.2, Tris pH 7–9) rather than relying on this compound.
Green Alternatives
While the compound’s structure is undisclosed here, greener handling approaches mainly involve solvent selection and process minimization.
General guidance for greener solvent choices during handling and assay prep:
Prioritize lower-toxicity, biodegradable, or biorenewable solvents when feasible (subject to solubility and assay compatibility).
Reduce DMSO percentage in working solutions to the lowest that maintains solubility and assay performance (commonly ≤0.5–1% v/v in biological assays).
Example comparisons (general; select based on empirical solubility):
| Use case | Conventional option | Greener/alternative option | Notes |
|---|---|---|---|
| Stock prep | DMSO | Cyrene or γ-Valerolactone (GVL) | Evaluate stability and assay compatibility; limited adoption in bioassays so far. |
| Workup/extraction | Dichloromethane (DCM) | Ethyl acetate or CPME | Reduced halogenated waste; check partitioning and evaporation rate. |
| Recrystallization | Acetone/THF | 2-MeTHF, EtOAc/hexanes | 2-MeTHF offers better safety profile vs THF; test solvates. |
| Chromatography | Hexanes | Heptane/i-PrOAc | Heptane less volatile; i-PrOAc greener than EtOAc in some metrics. |
Process considerations:
Minimize scale and number of transfers to reduce solvent use and losses.
Use microscale solubility screening to avoid over-preparing stocks that may expire.
Implement waste segregation and solvent recycling where infrastructure exists.
Note: All choices must be validated for this specific item (solubility, stability, bioassay compatibility), as no item-specific solvent compatibility data are provided.
Pharmaceutical Uses
Item-specific: No pharmacopeial designation, excipient role, or formulation usage is provided for RO-5963. It is sold for research use only and is not intended for human or veterinary use.
General guidance (non-clinical, discovery context):
If the compound shows promising activity in research assays, preformulation studies may examine solubility, stability, and compatibility with common vehicles (e.g., PEG400, Captisol, aqueous buffers with co-solvent) for in vivo research models. Such activities remain strictly preclinical research and are outside the scope of this catalog entry.
No claims are made regarding clinical efficacy, safety, or therapeutic suitability. Regulatory statuses (USP/EP/JP) are not applicable unless explicitly stated on the CoA/Spec Sheet, which they are not for this item.
All pharmaceutical or clinical use claims are out of scope. Consult institutional policies and applicable regulations for any in vivo research handling.
Physical Properties
Item-specific (from Product Data):
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.
Literature/computed values: Not available without a disclosed structure. Typical properties such as melting point, boiling point, density, logP, pKa, refractive index, and aqueous solubility are not specified for this item; refer to CoA/Spec Sheet.
General guidance for undetailed screening compounds:
Solubility assessment: Perform a tiered test at room temperature using DMSO (up to 100 mM), DMF, ethanol, and an aqueous buffer (pH 7.4) containing 1–5% DMSO and 0.01–0.05% non-ionic surfactant (e.g., Tween-80) if needed. Verify by visual inspection and UHPLC.
Melting point: Determine by DSC or capillary method to support identity and polymorph assessment when appearance is a solid. If oil or low-melting, differential scanning calorimetry helps establish transitions.
Hygroscopicity and stability: If material shows mass gain on exposure to ambient air or LC–MS evidence of hydrolysis/oxidation, handle under dry nitrogen and minimize light exposure. Document stability by repeat HPLC after 24–72 h at bench, 4 °C, and 37 °C.
Partitioning: If logP/logD are unknown, estimate experimentally via shake-flask (octanol/buffer pH 7.4) to inform assay vehicle and nonspecific binding controls.
All numerical specifications for this item are not provided; consult the CoA/Spec Sheet for definitive property data.
Quality and Grades
Item-specific (from Product Data):
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
What to expect for screening-library compounds (general guidance):
Typical characterization: Identity confirmation by LC–MS (accurate mass) and 1H NMR; purity often reported by HPLC/UPLC at a specific UV wavelength. Verify which detection method and wavelengths were used on the CoA.
Reporting of form: Confirm free base vs. salt, solvate/hydrate state, and polymorph if relevant. These can materially affect solubility and assay results.
Residual solvents and water: Karl Fischer and GC residual solvent data may be provided; if not, request on demand for sensitive applications. For this item, any specific ppm limits are not specified; refer to CoA/Spec Sheet.
Metals/elemental analysis: Not typically limited for discovery compounds unless required for catalysis-sensitive work. Not specified for this item; refer to CoA/Spec Sheet.
UV cut-off/background: If the compound is used in UV-based assays or HPLC, ask for UV profile. Not specified for this item; refer to CoA/Spec Sheet.
Practical implications:
If performing SAR or cellular assays, target ≥95% HPLC purity with a clear single LC–MS peak and minimal inorganics. For biophysical assays (SPR, ITC), additional scrutiny of buffer compatibility, aggregation, and absorbance is prudent.
Document batch-specific identifiers and retain CoA copies to ensure traceability across experiments.
All item-specific specifications not listed above are not provided; consult the CoA/Spec Sheet.
Reaction and Applications
Item-specific application text: Not provided beyond category placement in a small-molecule/compound library and “For research use only.”
Research applications (general for library compounds such as RO-5963):
Primary use: As a test article in biochemical, biophysical, or cellular assays for high-throughput screening (HTS), hit validation, and structure–activity relationship (SAR) exploration.
Assay types: Enzyme inhibition/activation assays, receptor binding, phenotypic screens, and chemoproteomics pulldowns once immobilization handles are established.
Orthogonal validation: Combine biochemical IC50/EC50 determinations with orthogonal biophysical readouts (SPR, TSA/DSF, MST, NMR) to de-risk artifacts (aggregation, redox cycling, fluorescence interference). Include counter-screens against common assay liabilities.
Analytical support: Develop stability-indicating UHPLC methods (multiple wavelengths and MS detection) to monitor integrity in stock solutions (DMSO) and working buffers over assay-relevant time frames.
Liabilities to check: Pan-assay interference (PAINS), redox activity, metal chelation, colloidal aggregation (detergent reversibility). Employ aggregate detectors (AIDA) and detergent controls (0.01–0.1% Triton X-100/Tween-20) as appropriate.
Synthetic chemistry context (generic, as structure is undisclosed):
If RO-5963 is to be derivatized for probe development, establish functional handles via late-stage modification (e.g., amide coupling, click chemistry) only after confirming available groups by NMR/LC–MS.
For photoaffinity or biotinylated probes, evaluate positions that tolerate substitution without losing activity (scaffold mapping through SAR).
All specific reaction conditions for this item are not provided and must be determined experimentally.
Reaction Conditions
Item-specific reaction conditions are not applicable in the absence of disclosed structure and functional groups for RO-5963.
If chemical modification is pursued (general guidance only):
Solvent: Choose based on solubility and stability (e.g., 2-MeTHF, EtOAc, MeCN, toluene, DMSO, DMF). Verify stability by test reactions on milligram scale.
Temperature: Begin at ambient (20–25 °C). Escalate cautiously, monitoring by TLC/UHPLC–MS; many heteroaromatics and amide-containing scaffolds degrade at elevated temperatures.
Atmosphere: Use inert gas (N2/Ar) when employing air- or moisture-sensitive reagents. Dry solvents and glassware as needed.
Catalysts/bases/acids: Select based on confirmed functional groups (e.g., Pd cross-couplings for aryl halides; carbodiimide/amide couplings for acids and amines). Avoid strong bases until the presence of base-labile motifs is excluded.
Workup: Favor greener extractions (EtOAc/brine) and minimal silica exposure for acid/base-sensitive molecules. Validate quench procedures on microscale.
Prepare concentrated DMSO stocks (e.g., 10–50 mM if solubility allows), then dilute into assay media to final organic contents ≤1% v/v. Confirm absence of precipitation by visual check and analytical readout.
No definitive, item-specific reaction parameters can be stated; refer to your internal method development and the compound’s CoA/SDS for constraints.
Safety and Handling
Item-specific hazard information (from Product Data):
Signal Word: Not specified for this item; refer to SDS.
H-Statements: Not specified for this item; refer to SDS.
GHS Classification/Pictograms: Not specified for this item; refer to SDS.
Storage and shipping (item-specific):
Storage: Store at −20 °C.
Shipped in: Ice chest + ice pads.
General laboratory safety for small-molecule research compounds (not item-specific; consult the SDS for authoritative guidance):
PPE: Laboratory coat, safety glasses or goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use in a certified chemical fume hood to avoid inhalation of dust/vapors/aerosols.
Handling: Avoid skin and eye contact. Prevent generation of dust. Do not pipette by mouth. Wash thoroughly after handling. Keep containers tightly closed when not in use.
Incompatibilities: Unknown for this item. As a precaution, segregate from strong oxidizers/reductants and acids/bases until compatibility is confirmed. Avoid prolonged exposure to light and moisture unless stability data indicate otherwise.
First aid (general): Inhalation—move to fresh air, seek medical attention if symptoms persist. Skin—wash with soap and water, remove contaminated clothing. Eyes—rinse cautiously with water for several minutes, remove contact lenses if present and easy to do. Ingestion—rinse mouth, seek medical advice.
Spill response: Absorb with inert material (vermiculite, dry sand) while minimizing dust; collect for disposal per institutional/municipal regulations.
Research use note: For research use only. Not for diagnostic, clinical, or therapeutic use. Always defer to the product’s SDS and institutional EHS guidance for final safety procedures.
Solvent Selection
Given the structure is undisclosed here, solvent choices should be established empirically with a short, rational screen.
Item-specific: No solubility or polarity data are provided for RO-5963; consult the CoA/Spec Sheet.
General solvent strategy for small molecules:
Primary vehicles for stocks:
DMSO: Widely compatible with screening; aim for 10–50 mM stock solutions if solubility permits. Filter sterilize through 0.22 µm for cell-based work.
DMF or NMP: Useful when DMSO solubility is limited; evaluate cytotoxicity impact if used in biological assays.
Secondary, greener or volatile options:
Ethanol or isopropanol: Good for moderately polar organics; easier removal vs DMSO.
Acetonitrile: Strong eluent/vehicle for HPLC and some assays; miscible with water.
Aqueous systems:
For buffers (pH 6–8), consider co-solvent systems (1–5% DMSO or ethanol) and surfactants (0.01–0.05% Tween-80 or Pluronic F-68) if compatible with the assay.
Decision hints:
If the compound is lipophilic (visual oiling-out, high Rf in nonpolar TLC), prioritize DMSO, DMF, or co-solvent with mild surfactant.
If the compound appears ionic (salt form), test water/buffer first and titrate pH to probe ionization-driven solubility.
Practical notes:
Warm gently (30–40 °C) and sonicate to aid dissolution; avoid prolonged heating.
Record exact solvent lot and final vehicle composition used in assays for reproducibility.
All solvent choices for this item should be verified experimentally due to the lack of disclosed structural data.
Storage and Reconstitution
Item-specific (from Product Data):
Storage Conditions: Store at −20 °C.
Shipping: Ice chest with ice pads.
Reconstitution (general guidance; not item-specific specifications):
Solid compounds: Allow vial to equilibrate to room temperature in a desiccator before opening to avoid moisture condensation. If hygroscopic/air-sensitive (unknown here), handle under dry nitrogen.
Prepare a concentrated stock in an appropriate solvent, most commonly anhydrous DMSO. Typical screening stocks are 10–50 mM, constrained by solubility and assay needs. Record exact concentration by weight-in or quantitative NMR if precision is critical.
If aqueous stocks are required, test solubility across pH 2–10 and consider co-solvents (≤1% DMSO or ethanol) and mild surfactants (0.01–0.05% non-ionic) as assay-acceptable.
Aliquoting and stability (general):
Aliquot stocks into single-use portions to minimize freeze–thaw cycles. Store aliquots at −20 °C (or lower if stability data warrant) in inert atmosphere and amber vials if light-sensitive.
Avoid repeated warming; thaw on ice and return unused portions promptly. Document stability by periodic LC–MS/HPLC checks of stored aliquots.
For long-term dry storage, include desiccant and protect from light. Do not store in frost-free freezers that cycle temperatures.
Disposal: Follow institutional chemical waste procedures.
Note: Any specific stability limits, water content, or impurity specifications are not provided for this item; refer to the CoA/Spec Sheet and SDS for definitive instructions.
Structure and Identity
Brief overview: RO-5963 is listed as a small-molecule library member intended for research screening and discovery. Detailed structural identifiers for this specific item are not disclosed in the provided Product Data.
Item-specific (from Product Data):
Product Name: RO-5963 (SKU: R646304)
CAS: 1416663-77-8
PubChem CID: 136683438
InChIKey: 139901 (as provided)
SMILES: 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:
Not specified in the Product Data. Without a disclosed SMILES/InChI or structure graphic, functional groups, ring systems, and stereochemistry cannot be summarized for this catalog entry.
Practical implications of missing structure (general guidance):
Assay planning should begin with a small-scale solubility screen (e.g., in DMSO, DMF, ethanol, and aqueous buffer with cosolvent) to establish handling conditions.
If the compound is chiral or exists as multiple tautomeric/salt forms (unknown here), confirm form and enantiopurity from the CoA and NMR/LC–MS prior to biological evaluation.
Data sources labeling:
“Item-specific” fields above are taken directly from the Product Data.
All other discussion in this section constitutes general guidance applicable to small-molecule screening compounds where structural details are undisclosed at the catalog level.
Synthetic Utility
Item-specific synthetic role: Not specified for this item; the structure and functional groups of RO-5963 are not disclosed in the Product Data, so no definitive synthetic transformations can be recommended.
General considerations if derivatization is contemplated (probe development, SAR expansion):
Establish structure unequivocally (NMR, HRMS, possibly X-ray) and identify modifiable positions that tolerate substitution without disrupting activity (scaffold mapping through SAR).
Late-stage diversification strategies typically include: amide coupling (if carboxyl/amine handles are present), urea/thiourea formation, Suzuki/Negishi cross-coupling (if aryl halides/boronates exist), and click chemistry (CuAAC) if an alkyne/azide can be introduced.
Maintain analytical traceability: After each modification, confirm purity by orthogonal methods (UPLC-UV, ELSD, CAD, and MS) to exclude assay-interfering impurities.
Caution:
Without known functional groups, reactivity predictions are speculative. Avoid assuming compatibility with strong bases, oxidants, or reductants until small-scale tests confirm stability.
Item-specific reactivity, protecting-group strategies, and named-reaction suitability are not provided and should be developed empirically once the structure is confirmed.
Target Specificity
Item-specific: No target, epitope, or binding specificity is provided for RO-5963 in the Product Data. There are no antibody- or protein-related attributes for this product.
General guidance for establishing specificity in discovery:
Pair primary activity assays with orthogonal target engagement (thermal shift, SPR, biolayer interferometry, CETSA) to validate direct binding.
Run selectivity panels against homologous enzymes/receptors and common off-targets. Apply counterscreens to identify assay interference or colloidal aggregation.
Use chemoproteomic pull-downs or photoaffinity labeling (if appropriate functionalization is possible) to identify protein targets in complex lysates.
All target-specific claims must be generated experimentally; none are provided for this item.
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