This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
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
No tested applications or protocols are specified for this item in the product data.
General, non-item-specific guidance for small-molecule evaluation:
Stock preparation: Dissolve in anhydrous DMSO to a verified concentration (e.g., 10 mM). Filter if needed (0.2 µm PTFE). Aliquot into amber vials or plates to minimize freeze–thaw.
Dose–response curves: Prepare serial dilutions (1:3 or 1:2) across 8–12 points. Keep final DMSO constant across wells (typically 0.1–1% v/v). Include vehicle and positive/negative controls.
Incubation: Optimize time and temperature based on assay biology; commonly 15–60 min for enzyme inhibition and 4–48 h for cell-based phenotypes. Shield from light if photolability is suspected.
Data quality: Include replicates (≥3), Z′-factor assessment for HTS, and counterscreens to evaluate assay interference.
Analytical verification: Confirm pre-/post-assay integrity by LC–MS; if solubility-limited, use nephelometry or plate reader light scatter to detect precipitation.
For any validated, product-specific protocol (WB, IHC, IF, FC, enzymology conditions), please refer to the CoA/Spec Sheet or contact Aladdin Scientific technical support.
Biological Roles
Item-specific biological targets, pathways, or roles are not provided for SU 5201 in the product data.
General considerations (non-item-specific):
As a member of a small-molecule/compound library, SU 5201 may be evaluated empirically for modulation of enzymes, receptors, transporters, or signaling pathways in biochemical or cellular systems. Without validated target annotations, any biological role is exploratory.
To define potential roles, employ a tiered approach:
Primary phenotypic or target-based screen to detect activity.
Secondary assays and orthogonal biophysics (e.g., DSF, CETSA, SPR) to validate binding or pathway engagement.
Selectivity profiling to identify off-targets and potential liabilities (e.g., PAINS, aggregation; assess using informatics filters and detergent controls).
Physicochemical profiling (cLogP, pKa, TPSA, solubility, stability in assay media) informs cell permeability and intracellular target access; compute once the exact structure is confirmed from CoA.
Important: No clinical, diagnostic, or therapeutic claims are made or implied. This product is for research use only and should not be used in humans or animals for therapeutic purposes.
Buffer Applications
Not typically applicable: SU 5201 is not a buffering reagent. However, buffer selection is critical for assays employing small-molecule stocks.
General guidance (non-item-specific):
Maintain constant final co-solvent: Keep DMSO (or other solvent) at a fixed percentage across control and treated wells (commonly 0.1–1% v/v).
Choose buffers that preserve protein stability and are compatible with the compound and readout:
Enzyme assays: HEPES, Tris, or phosphate buffers, pH chosen for enzyme optimum; include salt (e.g., 100–150 mM NaCl) and cofactors as needed.
Avoid buffers that absorb strongly at the assay wavelength or interact with metals/thiols if those are critical to the target biology.
Additives to mitigate artifacts: 0.01–0.05% non-ionic detergents (e.g., Tween-20) can reduce nonspecific aggregation; include BSA if appropriate. Validate that additives do not affect activity.
Light sensitivity: If the compound is light-sensitive (unknown here), use amberware and shield plates from light throughout the assay.
Item-specific buffer compatibility and pKa/solubility parameters are Not specified for this item; refer to CoA/Spec Sheet.
Green Alternatives
Because SU 5201 is supplied as a small-molecule library compound rather than a process solvent or bulk reagent, “green alternatives” considerations primarily concern solvent choice and handling during dissolution and assays.
Minimize DMSO usage by preparing the highest practical stock concentration and dispensing low volumes with acoustic or positive-displacement systems to reduce solvent load per well.
Prefer aqueous buffer with minimal co-solvent (≤0.1–0.5% v/v DMSO or EtOH) when compatible with solubility and assay biology.
Choose lower-toxicity, higher-biodegradability solvents when feasible for workup/cleanup (e.g., ethanol over methanol; ethyl acetate over dichloromethane in extractions), recognizing assay constraints.
Plate management: Use sealed, low-permeation plates to limit DMSO evaporation and waste; adopt just-in-time thaw/dispense to reduce discard of aged solutions.
Illustrative comparison (general):
DMSO vs ethanol: DMSO offers broader solubility and lower volatility (reduced inhalation exposure) but is more persistent; ethanol is greener but may limit solubility and can perturb some biological systems.
ACN vs MeOH for analytics: Acetonitrile offers sharper chromatographic performance but has supply/ESG considerations; methanol is generally considered greener but may alter selectivity.
Note: No item-specific green chemistry metrics (E-factor, solvent selection guides) are available for SU 5201; refer to institutional green-chemistry policies for solvent selection.
Pharmaceutical Uses
Not applicable for this catalog item: No pharmacopeial grade, excipient role, or formulation specification is provided, and the product is labeled For research use only.
General context (non-item-specific):
Compounds in discovery libraries may be used in preclinical research, medicinal chemistry SAR campaigns, or as reference comparators in in vitro assays. They are not manufactured or qualified for use as drug substances, excipients, or in GMP settings.
If formulation-like studies are performed (e.g., solubility/permeability screening), ensure materials are clearly segregated from any clinical or GLP workflows and that suitable analytical methods (stability-indicating) are in place.
Item-specific regulatory status, residual solvent limits, elemental impurities profile, and pharmacopeial compliance: Not specified for this item; refer to CoA/Spec Sheet.
Important: No therapeutic or diagnostic claims are made. Do not use in humans or animals for any clinical application.
Physical Properties
Item-specific physicochemical properties are not included in the product data.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (literature/computed): Not specified in product data.
Boiling point (literature): Not applicable/unknown for a library solid; Not specified in product data.
Density: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD, pKa, TPSA (computed/literature): Not specified in product data. Retrieve from cheminformatics tools after confirming structure.
Refractive index: Not applicable unless liquid; Not specified in product data.
Aqueous solubility: Not specified for this item; refer to CoA/Spec Sheet.
Solubility in organic solvents: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (non-item-specific):
Many screening compounds are crystalline or amorphous solids soluble in DMSO (10–50 mM stock typical in discovery workflows), variably soluble in DMF or ethanol, and often sparingly soluble in water unless ionizable.
Prior to assay use, determine solubility empirically by small-scale titration into DMSO or mixed solvents and visually inspect for precipitation; measure concentration by UV/Vis or quantitative NMR if applicable.
For plate-based work, confirm stability in DMSO at –20 °C and room-temperature bench time; avoid hygroscopic uptake or photodegradation by minimizing exposure to ambient humidity and light.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Interpretation and guidance (general, non-item-specific):
Small-molecule library compounds are typically supplied at synthetic/analytical grade with purity verified by HPLC/UPLC and identity by MS and/or NMR. Batch CoA commonly provides retention time, chromatographic purity (area %), and identity confirmation.
For bioassays or screening, many labs require ≥95% HPLC purity and a single major peak; however, specific acceptance criteria should be defined by your internal SOPs. Because this listing does not state a purity threshold, confirm from the CoA before critical studies.
UV background and fluorescence: If the compound is intended for optical assays, request UV/Vis or fluorescence background data (or run a blank) to assess interference in readouts.
Residual solvents, water content, salt form, and counterions: Not specified for this item; refer to CoA/Spec Sheet. These can influence solubility, hygroscopicity, and mass-normalized dosing.
Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. If present, they may affect certain biochemical assays.
Recommendation:
Document lot-specific identity/purity in your ELN/LIMS and perform an in-house check (HPLC and LC–MS) for mission-critical work. If plate-ready solutions are required, consider requesting pre-plated, barcoded aliquots with CoA linkage to reduce handling errors.
Reaction and Applications
Item context: Listed under small molecules and compound libraries. No specific reactivity or functional group data are provided. Accordingly, the following focuses on use as a screening/assay compound rather than as a synthetic reagent.
Applications in research workflows (general, non-item-specific):
Biochemical and cell-based assays: Prepare DMSO stocks (e.g., 10 mM), perform serial dilutions, and evaluate activity in enzyme or receptor assays. Maintain constant final DMSO across wells to control for solvent effects.
Profiling and selectivity panels: Use broad target panels (kinase, GPCR, ion channel, etc.) to characterize activity landscapes if the compound’s target is unknown. Follow up with counterscreens to deconvolute assay interference.
Mechanistic studies: If a putative mode of action is hypothesized, conduct orthogonal assays (e.g., biophysical binding such as DSF, MST, ITC) to corroborate functional readouts.
Analytical characterization: Confirm identity/purity by LC–MS and NMR before high-value studies; check for isomerization or degradation under assay conditions (light, pH, oxidative media).
Computational support: Docking or pharmacophore alignment can guide assay selection once the verified structure is obtained.
Not typically applicable:
Named organic reactions and stoichiometric transformations are not discussed here due to the absence of structural/reactivity information for SU 5201.
Important: All uses are for research only. Do not use in humans or for diagnostic purposes.
Reaction Conditions
Not applicable: SU 5201 is supplied as a small-molecule library compound with no provided functional group or reactivity information, and is not offered as a reagent for named organic reactions.
General notes for assay solution preparation (non-item-specific):
Dissolution: Start with DMSO to prepare a concentrated stock (e.g., 10–50 mM, subject to actual solubility). Employ brief sonication and gentle warming if needed; avoid prolonged heating and protect from light if stability is unknown.
Dilution: Prepare serial dilutions in DMSO or aqueous buffer containing a small, constant percentage of co-solvent. Mix thoroughly to avoid microprecipitation.
Stability checks: Run quick LC–MS before and after assay incubation to confirm chemical integrity under the specific assay conditions (pH, temperature, light exposure, redox environment).
Any item-specific reaction or stability parameters (temperature limits, pH stability windows, catalytic compatibilities): Not specified for this item; refer to CoA/Spec Sheet.
Safety and Handling
Hazard classification is not provided for this specific item. Treat as a laboratory research chemical of unknown hazard profile.
Item-specific hazard data:
GHS Classification: Not specified for this item; refer to SDS.
Pictograms, Signal Word, H-statements: Not specified for this item; refer to SDS.
General safety guidance (non-item-specific):
PPE: Wear lab coat, safety glasses or face shield, and appropriate chemical-resistant gloves (e.g., nitrile). Work in a fume hood to avoid inhalation of dusts, aerosols, or solvent vapors.
Avoid exposure: Prevent skin/eye contact and ingestion. Do not pipette by mouth. Wash thoroughly after handling.
Incompatibilities: Unknown; until defined, avoid strong oxidizers/reductants, strong acids/bases, and reactive metals. Do not heat or expose to UV/bright light unless stability is established.
First aid (overview; defer to SDS): In case of eye/skin contact, rinse with water for at least 15 minutes and remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; seek medical attention in all cases of exposure.
Spill response: Absorb with inert material (vermiculite/sorbent pads) while wearing PPE; avoid dust generation. Dispose of as hazardous waste per institutional guidelines.
Fire: Use CO2, dry chemical, or foam extinguishers as appropriate for surrounding materials; combustion products may be irritating/toxic.
Always consult the batch-specific Safety Data Sheet for authoritative guidance.
Solvent Selection
Item-specific solubility data are not provided. The following is general, non-item-specific guidance for small-molecule library compounds.
Primary stock solvent: DMSO is typically preferred due to broad solvating power and assay compatibility at ≤0.1–1% v/v in many biological assays.
Alternative solvents: DMF, ethanol, methanol, or acetonitrile may be used when DMSO solubility is limited. For aqueous work, consider co-solvent systems (e.g., 10–30% DMSO or EtOH in buffer) or pH adjustment when the compound is ionizable.
Aqueous compatibility: If the compound contains basic or acidic functionality, forming a salt in situ (e.g., HCl salt for bases) can enhance water solubility. Confirm acid/base stability beforehand.
Dielectric/polarity considerations (general):
DMSO (ε ~47, high polarity, aprotic) solubilizes many heteroaromatic and polar lipophilic scaffolds.
Ethanol/methanol (protic) can aid hydrogen-bonding solutes; avoid in alcohol-sensitive enzymes.
Acetonitrile (aprotic, mid polarity) is useful in analytical methods and some reactions.
Practical tips:
Verify solubility visually and by analytical measurement (UV/Vis at known ε, or quantitative 1H NMR with an internal standard) to confirm stock concentration.
Warm gently (≤40 °C) and vortex/sonicate to aid dissolution; avoid prolonged heating or light if stability is unknown.
Filter solutions (0.2 µm PTFE) to remove particulates before plate dispensing or analytical injections.
Note: Use the batch CoA for any item-specific solvent recommendations or limits.
General handling and reconstitution (non-item-specific for small molecules):
Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to prevent moisture condensation. If supplied as a solid, immediately reseal under dry air or inert gas after dispensing.
Solvent for stock solutions: In absence of item-specific guidance, DMSO is commonly used. Verify solubility and stability before preparing working stocks.
Aliquoting: Prepare small, single-use aliquots (e.g., 10–100 µL) in amber vials or 96/384-well plates to minimize freeze–thaw and light exposure. Label with lot, concentration, and date.
Freeze–thaw: Avoid repeated cycles. Store aliquots at –20 °C to –80 °C as appropriate; thaw at room temperature just before use and promptly return unused sealed aliquots to cold storage.
Light protection: Use amber containers and minimize exposure to ambient/UV light during weighing, dissolution, and assay setup.
Aqueous working solutions: If diluted into buffer, use promptly and discard remaining solution after the experiment unless stability has been established analytically.
Any item-specific stabilizers, salt form, hygroscopicity, or reconstitution solvent recommendations: Not specified for this item; refer to CoA/Spec Sheet.
Structure and Identity
Brief overview: SU 5201 is listed as a small-molecule library compound. Item-specific structural identifiers are largely not provided in the product data.
CAS: 114727-43-4 (item-specific)
PubChem CID: 5476623 (item-specific)
InChIKey: 312709 (item-specific; appears non-standard/abbreviated; consult CoA/SDS for the authoritative identifier)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
IUPAC/Chemical name: 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 description (general guidance):
The exact 2D/3D structure is not provided in the listing. For experiment planning (e.g., solubility prediction, permeability), please obtain the structure file (SDF/MOL/SMILES) from the CoA/Spec Sheet or the cited PubChem CID and verify against the batch-specific CoA.
Functional-group assessment, ring systems, stereochemistry, and ionizable centers cannot be detailed without the structure. Users should confirm these features from the supplied batch documentation before use in structure-activity or docking studies.
Best practice:
Cross-verify CAS 114727-43-4 with the provided CID to ensure correct compound mapping before building assay plates or computational models.
If you require InChI, InChIKey, or SMILES for informatics workflows (registration, ELN, LIMS), request the batch structure package from Aladdin Scientific or retrieve from PubChem and reconcile with the CoA.
Synthetic Utility
Not typically applicable: Without a disclosed structure or functional group inventory, SU 5201 should not be presumed to serve as a general synthetic building block or reagent.
General guidance (non-item-specific):
If the structure is obtained from the CoA and contains recognizable handles (e.g., aryl halides, boronates, carboxylic acids, amines), derivatization may be possible via standard cross-couplings (Suzuki, Buchwald–Hartwig), amidations, or alkylations. Such use would be at the researcher’s discretion and contingent on confirmed identity and purity.
For analytical method development or impurity tracking in medicinal chemistry, verified SU 5201 can serve as a reference standard (retention time, MS, and UV spectra) once characterized.
Item-specific reactivity, protecting-group compatibility, or stability under common synthetic conditions: Not specified for this item; refer to CoA/Spec Sheet.
Recommendation:
Prioritize biological evaluation use cases. If repurposed for synthesis, perform a thorough compatibility and stability assessment, and document any transformations with full analytical characterization.
Target Specificity
Only provide information from product data. For SU 5201, no target, enzyme, receptor, or pathway specificity is provided.
Target(s): Not specified for this item; refer to CoA/Spec Sheet.
Mechanism of action: Not specified for this item; refer to CoA/Spec Sheet.
Selectivity profile: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (non-item-specific): Establish specificity empirically through target-based assays, orthogonal biophysical methods, and broad selectivity panels. Confirm with counterscreens to exclude assay interference or colloidal aggregation.
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