GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
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.
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
Peso molecular
382.200 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
382.096 Da
Monoisotopic Mass
382.096 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
480.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Calculadoras de soluciones
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Application Protocols
Item-specific
Tested applications and dilutions: Not specified for this item; refer to CoA/Spec Sheet.
General protocols for screening compounds (non-item-specific)
Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Centrifuge to remove particulates. Record exact concentration and lot.
Plate formatting: Dispense into low-binding polypropylene plates or tubes. For HTS, acoustic or pin-tool transfer into assay plates is common. Aim for ≤0.5–1.0% v/v final DMSO in wells.
Serial dilution: Use DMSO or assay buffer with matched DMSO content for consistent vehicle control. Prepare 10-point, 3-fold or 1:2 series for potency curves.
Assay execution: Include vehicle controls, positive controls (known actives), and negative controls. Monitor precipitation/ turbidity (plate reader at 600–700 nm) when feasible.
Orthogonal confirmation: Validate hits by an alternative readout (e.g., enzymatic rate vs fluorescence polarization) and a biophysical method (DSF, MST, SPR) to mitigate assay interference.
Data integrity: Track compound history (freeze–thaw count, storage time, light exposure). Re-prepare stocks if potency drifts or if precipitation is observed.
Biological Roles
Item-specific (from Product Data)
No target annotations or biological function provided for SX-517.
General context for screening ligands
Small molecules in discovery libraries typically have no established endogenous biological role. Their relevance emerges from empirical target engagement or phenotypic effects observed during screening.
If activity is detected, follow-up includes target deconvolution (e.g., chemoproteomics, CETSA, CRISPR knockouts), selectivity profiling across related proteins, and preliminary ADME/T profiling. These steps characterize mechanism without implying any clinical utility.
Assay design considerations
Use orthogonal assays to rule out detection-artifact mechanisms (fluorescence quenching, luciferase inhibition, redox cycling). Include cytotoxicity counterscreens where cell-based phenotypes are measured.
Data management
Link any discovered activity to batch/lot, salt form, and exact stock preparation to ensure reproducibility. Report concentrations as both μM (once MW is confirmed) and mass/volume for transparency during early work.
Buffer Applications
Not typically applicable.
SX-517 is a small-molecule screening compound, not a buffering agent. No buffer capacity, pKa set, or formulation instructions are provided in the Product Data.
For assay buffers, select based on target biology (e.g., HEPES, PBS, Tris) and confirm compound stability/solubility in the chosen buffer system as a separate validation step.
Green Alternatives
Context
This item is a small-molecule screening ligand; the principal environmental footprint typically arises from solvent use, plate handling, and waste streams rather than bulk chemical consumption of the compound itself.
Greener handling strategies (general guidance)
Prefer aqueous-compatible assay formats when feasible; minimize DMSO concentration in assay wells (≤0.5% v/v) to reduce organic solvent load.
Solvent selection: Where DMSO is not mandatory, consider bio-based or lower-toxicity solvents (e.g., ethanol) that are compatible with the assay. Avoid chlorinated solvents for routine dissolution unless strictly necessary.
Miniaturization: Adopt low-volume plates (384/1536-well) and acoustic dispensing to cut solvent usage and waste.
Waste segregation: Separate high-DMSO and halogenated waste streams for optimized disposal. Implement solvent capture and recycling programs when available.
Illustrative comparison (general; not item-specific)
DMSO: Excellent solubilizer; low volatility; common in HTS. Environmental impact moderate; disposal requires controls.
Ethanol: Renewable, lower toxicity; limited solubilizing power for highly lipophilic chemotypes; evaporative losses can affect concentration.
Aqueous buffers: Greenest option if compound is water soluble and stable.
Quality impact
Any switch in solvent system should be validated for assay performance (signal-to-background, Z′, target stability) to ensure greener choices do not compromise data integrity.
Pharmaceutical Uses
Not applicable to this listing.
This product is labeled For research use only and is not intended for human or veterinary use. No pharmacopeial status, excipient role, or formulation use is provided.
If the compound later serves as a tool or lead in pre-formulation research, perform independent developability and compatibility studies; such work is outside the scope of this catalog entry and requires full structural disclosure and safety assessment.
Physical Properties
Item-specific (from Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Physical state (solid/liquid), color: Not specified for this item; refer to CoA/Spec Sheet.
Melting/boiling point, density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility profile (water/organic), logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule screening compounds (literature/practice)
Solubility testing hierarchy: Begin with anhydrous DMSO (e.g., 10–50 mM target stock), then evaluate co-solvents (DMF, ethanol) or aqueous cosolvent mixes (DMSO:H2O) as needed. Filter or centrifuge to remove undissolved particulates before assay.
Hygroscopicity/photolability: Unknown for this item. As a precaution, minimize exposure to ambient moisture and light until specific data are available.
Salt content and form: If the compound is supplied as a salt, the apparent molecular weight and solubility can differ from the free base/acid. Confirm the exact form on the CoA for accurate molarity calculations.
Polymorphism: Undisclosed for this item; where relevant, differing solid forms may impact dissolution rate and assay reproducibility.
Calculation notes
In the absence of a disclosed molecular weight, prepare concentration by mass/volume only for preliminary work and convert to molarity once MW is confirmed from the CoA or validated structural record.
Quality and Grades
Item-specific (from Product Data)
Grade/Purity: Moligand™
Purity value, stabilizers, residual solvent/metal limits, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Interpretation of Moligand™ grade (general information; not item-specific specifications)
Moligand™ denotes compounds curated for molecular discovery, ligand screening, and hit-finding workflows. Such collections typically emphasize structural diversity, drug-like or probe-like properties, and assay compatibility.
Common QC practices for screening compounds (literature/generic): Identity confirmation by LC–MS and/or NMR; HPLC purity thresholds often ≥90% for primary screening and higher for hit confirmation. These are general practices only—this item’s actual QC criteria must be confirmed on its CoA.
What to verify on receipt (practical guidance)
Confirm the following on the batch-specific CoA: chemical identity/structure, exact salt form and counterion, purity (% area by HPLC/UPLC), water/volatile content, and residual solvent profile. If UV transparency is critical (e.g., biochemical kinetics at 260–320 nm), review spectral data or perform in-house scans.
If your workflow is sensitive to trace metals or reactive impurities, request expanded impurity profiling. Absent such data, run a small pilot assay and orthogonal QC (e.g., HRMS) before scale-up.
Change control
Document lot-to-lot changes in salt form or polymorph. Even if purity is constant, these factors can affect dissolution and assay readouts.
Reaction and Applications
Item-specific (from Product Data)
Manufacturer applications: Not specified beyond categorization as a small-molecule/compound library member. No synthetic reaction guidance is provided for this item.
Research applications (general, non-item-specific)
Primary use case: Small-molecule ligand for discovery workflows—biochemical binding assays, target engagement studies (e.g., thermal shift/DSF, SPR, MST), and phenotypic screening.
Hit finding and validation: Use in HTS or focused screening; follow with dose–response, orthogonal biophysical assays, and counter-screens to deconvolute assay interference.
Probe development: If activity is confirmed, analoging/SAR campaigns can refine potency, selectivity, and ADME profiles. Maintain detailed records of salt form and stock concentration to ensure data reproducibility.
Assay-interference considerations (general)
PAINS/aggregators: Screen for colloidal aggregation (detergent sensitivity, dynamic light scattering) and redox/fluorescence interference. Incorporate controls (detergent, redox buffers, orthogonal readouts).
Chemical liabilities: Without structure disclosure, avoid prolonged incubations at extremes of pH or in strong oxidizing/reducing environments until stability is characterized.
Synthetic/transformational chemistry
Because the structure is undisclosed here, no reaction families or named transformations can be recommended for this specific item. If synthetic derivatization is intended, obtain structural data and consult the CoA/SDS for functional group constraints and hazards.
Reaction Conditions
Not specified for this item; refer to CoA/Spec Sheet.
Because the structure and functional groups of SX-517 are not disclosed in the Product Data, no reliable recommendations can be made regarding reaction solvents, catalysts, temperatures, or times for chemical transformations involving this compound.
General advice if performing chemistry after structure disclosure
Select conditions orthogonal to known sensitive motifs (e.g., avoid strong base for esters, avoid strong acid for acetals/oximes).
Start with small-scale scouting (e.g., 5–20 mg) across a matrix of mild conditions. Use LC–MS to monitor conversion and stability.
Control for polymorph/solvate changes when isolating solids; verify identity and purity by orthogonal methods (NMR, LC–MS, HPLC purity).
Safety and Handling
Item-specific (from Product Data)
GHS Classification, Signal Word, H-Statements, Pictograms: Not specified for this item; refer to SDS.
General laboratory safety (always defer to SDS for authoritative guidance)
PPE: Lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a chemical fume hood to avoid inhalation of dusts, mists, or vapors.
Unknown toxicity assumption: Handle as a potentially harmful small molecule. Avoid ingestion, inhalation, and skin or eye contact. Prevent environmental release; collect waste as hazardous organic chemical waste.
Incompatibilities: Without structural data, avoid contact with strong oxidizers/reductants, strong acids/bases, and reactive metals until compatibility is known.
First aid (overview): If inhaled—move to fresh air; seek medical attention if symptoms persist. Skin contact—wash with soap/water; remove contaminated clothing. Eye contact—rinse with water for at least 15 minutes. Ingestion—rinse mouth; seek medical advice.
Spill response: Absorb small spills with inert material (vermiculite, absorbent pads) while wearing PPE; place in a sealed container for disposal. Decontaminate area and ventilate.
Fire safety: Treat as a combustible organic. Use CO2, dry chemical, or foam extinguishers. Combustion may produce irritating/toxic fumes; firefighters should wear SCBA.
Peroxide formation/air sensitivity: Not determined for this item. Store tightly closed; purge headspace with inert gas only if recommended on the CoA/SDS.
Solvent Selection
Item-specific (from Product Data)
Solubility and preferred solvents: Not specified for this item; refer to CoA/Spec Sheet.
General selection strategy for screening compounds (literature/practice)
Primary solvent: DMSO is typically first choice due to broad solubilizing power and compatibility with biochemical and cell-based assays at low final percentages (≤0.5–1% v/v). Begin with 10–50 mM stocks, adjusting upward only after confirming absence of precipitation.
Secondary solvents/co-solvents: DMF or ethanol can assist dissolution; for aqueous assays, pre-dilute DMSO stocks into buffer with vigorous mixing to avoid local supersaturation. Consider adding nonionic surfactants (e.g., 0.01–0.05% Tween-20) if assay-tolerated.
Water miscibility: Unknown for this item; do not assume water solubility. For ionic/salt forms, incremental addition of water to DMSO can improve handling, but confirm stability.
Adsorption minimization: For sticky/ lipophilic compounds, use low-binding polypropylene plates/tubes, include small amounts of carrier protein (e.g., 0.1% BSA) if assay-compatible, and avoid long residence times on dry plastic surfaces.
Comparison (general)
DMSO vs DMF: DMSO is less volatile and more assay-friendly; DMF can enhance solubility but is less favored biologically.
DMSO vs aqueous buffers: Buffers are preferred when compound is intrinsically water-soluble and stable; otherwise, use DMSO stocks with controlled aqueous dilution.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General handling and reconstitution (non-item-specific)
Upon arrival: Inspect container integrity. If a solid, gently tap to settle material before opening. If an oil/solution, verify the fill and note any crystallization.
Reconstitution: For assay use, prepare concentrated stocks in anhydrous DMSO (typical 10–50 mM), unless the CoA specifies an alternative solvent. Mix thoroughly; if insoluble, consider gentle warming (<40°C) and brief sonication. Do not heat if thermal sensitivity is suspected.
Aliquoting: Divide stock into single-use portions to minimize freeze–thaw and headspace exposure. Use inert-atmosphere aliquoting if the compound is air/moisture sensitive (unknown for this item).
Storage of solutions: In the absence of item-specific stability data, store DMSO stocks at −20°C to −30°C, protected from light, and avoid repeated freeze–thaw. Document preparation date and conditions.
Stability checks: Periodically assess integrity by LC–MS or analytical HPLC, especially after 3–6 months or if activity drifts.
Notes
Any deviations from these general practices should follow the batch-specific CoA and SDS. Where critical, perform small-scale stability scouting (temperature/light/pH) before committing to large experiments.
Structure and Identity
Item-specific (from Product Data)
SKU: S614275
Product Name: SX-517
Grade: Moligand™
CAS: S614275 (catalog identifier; not a standard CAS Registry Number)
PubChem CID: 46897162 (catalog reference)
InChIKey: 392618 (as provided; atypical format)
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.
Interpretive notes (general)
Compound type: Listed under “small molecule and compound libraries,” suggesting a research screening ligand intended for biochemical/phenotypic assays rather than a defined commodity chemical.
Structural features: Not disclosed in the Product Data. Without SMILES/InChI, no definitive assessment of ring systems, stereocenters, or functional groups can be made for this specific item.
How to reference structure (general guidance)
If structural disclosure is needed, consult the product’s CoA/Spec Sheet or request an SDS/technical dossier. Where a PubChem CID is given, literature databases may contain structure and computed identifiers; verify that any external record truly corresponds to SX-517 before use.
For inventory and ELN tracking, record: SKU, batch/lot, and any internal structure IDs once available. If used in screening, note salt form, counterions, and stereochemical purity when disclosed.
Synthetic Utility
Item-specific
The Product Data do not disclose structure or functional groups; therefore, no specific synthetic transformations or named-reaction roles can be assigned to SX-517.
General possibilities for library members (literature/practice)
Reference standard: May be used as a comparator or control in analytical or bioassay workflows once identity/purity are confirmed.
Derivatization: If structural data become available, analog synthesis for SAR can proceed via the functional groups present (e.g., amide couplings, SNAr, cross-couplings). Until then, no assumptions about reactivity should be made.
Practical guidance
Before any synthetic manipulation, obtain: (1) definitive structure, (2) salt form, (3) stereochemical information, and (4) impurity profile. Validate with NMR and HRMS.
If used as a handle for bioconjugation or immobilization, confirm the presence and accessibility of a modifiable functional group and assess stability in the intended conjugation conditions.
Target Specificity
Item-specific
Target, pathway, or enzyme/protein selectivity: Not specified for this item; refer to CoA/Spec Sheet or screening results.
General guidance
If used in target-based discovery, determine binding constants (Kd, Ki) by biophysical or enzymology methods and profile against homologous targets to estimate selectivity windows.
For phenotypic screens, apply target deconvolution methods (e.g., affinity capture, CRISPR knockouts/overexpression, CETSA, thermal proteome profiling) to identify putative targets. Validate with orthogonal assays.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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