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 benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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.
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Application Protocols
No vendor-validated application protocols are provided in the Product Data. The following generalized protocols support common uses of small-molecule ligands in discovery research. Adjust parameters to your assay and consult the SDS/CoA.
A. Preparation of DMSO stock and serial dilutions
Weigh compound quickly in a dry environment. Prepare a 10–50 mM DMSO stock (record exact concentration by weight or by quantitative NMR if needed).
Vortex and sonicate briefly if necessary. Inspect for clarity; if undissolved, consider warming gently (≤40 °C) or switching solvent.
Prepare a 10-point half-log dilution series in DMSO using low-bind tips/tubes.
B. Biochemical assay dosing
Dilute the DMSO series 1:100–1:1000 into assay buffer to reach final test concentrations, keeping DMSO constant (0.1–0.5% v/v typical).
Include vehicle control and a positive control ligand (if available). Incubate per assay requirements and measure the endpoint.
C. Cell-based assay dosing
Verify compound compatibility with cell media (serum, albumin binding). Pre-screen for cytotoxicity at the top concentration.
Add compound to cells with thorough mixing; avoid exceeding tolerated DMSO. Monitor precipitation and adjust dilution if needed.
Data quality checks
Examine dose–response curves for Hill slope anomalies; repeat with detergent present to rule out aggregation.
Confirm stability of working solutions over assay duration (re-inject by HPLC if critical).
Biological Roles
Item-specific biological target(s) and mechanism for AC-260584 are not provided in the Product Data. As supplied in the Moligand collection, it is intended for research as a small-molecule ligand.
General context for small-molecule ligands in biology:
Ligands can modulate protein function through reversible binding at orthosteric or allosteric sites, impacting enzymes, receptors, ion channels, or transporters.
Typical pharmacological modes include agonism, antagonism, inverse agonism, partial agonism, and allosteric modulation, each with distinct efficacy profiles in functional assays.
In cells, downstream consequences can include pathway activation/inhibition, changes to gene expression, and phenotypic outcomes measurable by imaging or omics.
Recommendations for biological use:
Determine potency (e.g., IC50/EC50) via concentration–response curves under defined assay conditions and report the exact conditions (buffer, temperature, substrate concentrations, and DMSO %).
Run orthogonal assays to confirm mechanism (e.g., binding vs activity assays) and include selectivity panels to rule out off-target effects.
Evaluate potential assay interferences such as fluorescence quenching/auto-fluorescence, redox activity, or colloidal aggregation, particularly at higher test concentrations.
Note: No therapeutic/clinical claims are made. All uses are strictly for research and laboratory investigations.
Buffer Applications
This product is not a buffering reagent. However, buffer selection strongly influences the performance of small-molecule ligands in biochemical and cellular assays.
Practical guidance (general):
Common assay buffers: PBS, HEPES (10–50 mM), or Tris (25–50 mM) with physiological ionic strength (100–150 mM NaCl) and pH tuned to the biological target (often pH 7.2–7.5).
Additives to improve handling: 0.01–0.05% Tween-80 or 0.01% Triton X-100 to mitigate aggregation; 0.1% BSA to reduce nonspecific adsorption to plastics; Mg2+/Ca2+ as required by the target.
DMSO carryover: Keep final DMSO constant across all wells (0.1–0.5% v/v typical) and confirm target tolerance to cosolvent.
Light/oxygen sensitivity: If the structure suggests sensitivity (after CoA review), work under low light and include antioxidants only if compatible with the assay chemistry.
Preparation tips:
Pre-equilibrate buffers to assay temperature; verify pH at working temperature (Tris pH is temperature-dependent).
Filter sterilize (0.22 µm) for cell-based assays and use low-bind plasticware to minimize compound loss.
Item-specific buffer recommendations are not available due to missing structural/target information; tailor conditions to your assay and confirm stability/solubility empirically.
Green Alternatives
For this screening compound, “greener alternatives” are primarily about solvent and workflow choices rather than substituting the molecule itself.
Prefer aqueous assay buffers with minimal DMSO where feasible; keep final organic cosolvent ≤0.1–0.5% v/v to reduce solvent burden and biological confounds.
Evaluate ethanol or isopropanol as alternatives to DMF for intermediate dilutions when solubility allows.
Use micro-scale formats (96/384/1536-well) and automated liquid handling to minimize material and solvent use.
Adopt sealed microplates and low-dead-volume reservoirs to reduce evaporative losses and VOC emissions.
Illustrative comparison (general guidance):
DMSO vs DMF: DMSO offers better biocompatibility and is widely accepted in HTS; DMF can be avoided unless necessary for solubility.
DMSO vs aqueous cyclodextrin complexes: Cyclodextrins can improve apparent solubility for hydrophobic ligands, enabling lower DMSO usage at the cost of potential binding/assay interference; validate carefully.
Waste minimization:
Consolidate DMSO waste streams; keep halogenated and non-halogenated organics segregated. Rinse tips/plates judiciously and use pre-plated libraries to cut solvent consumption.
Pharmaceutical Uses
No pharmacopeial status or excipient role is provided for AC-260584 in the Product Data. This material is supplied strictly for research use as a small-molecule ligand within a screening library.
General, non-clinical context:
In preclinical discovery, compounds of this type may serve as reference ligands or tool molecules for target validation, hit confirmation, and SAR exploration.
They can be used in formulation feasibility studies at micro-scale (e.g., solubility in biorelevant media, stability screening) strictly for research purposes.
Important notes:
Not for human or veterinary use. No therapeutic, diagnostic, or clinical claims are made.
Do not incorporate into dosage forms intended for administration. There is no monograph or compendial standard indicated for this item.
For any development-oriented evaluation (e.g., forced degradation, excipient compatibility), obtain the full structural information and lot-specific CoA to ensure accurate mass balance and impurity tracking.
Physical Properties
Item-specific physicochemical constants have not been provided in the Product Data. Use the CoA or public database entry (by CAS 560083-42-3 / CID 9928284) for authoritative values when planning experiments.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not applicable/unknown for a solid; if liquid, not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; typical practice for screening compounds is to prepare concentrated DMSO stock solutions (e.g., 10–50 mM) and dilute into assay buffer; verify empirically.
LogP/logD, pKa(s): Not specified for this item; refer to CoA/Spec Sheet or literature (computed/literature values only after structure confirmation).
UV-Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet. If UV detection is intended (e.g., HPLC), run a quick scan (200–400 nm) once the structure is known.
Practical guidance (general):
Perform a small-scale solubility screen in DMSO, DMF, ethanol/water cosolvent, and assay buffer with surfactant (e.g., 0.01–0.05% Tween-80) if precipitation is observed.
If light- or air-sensitivity is suspected from the structure (once known), handle under low light and inert atmosphere as appropriate.
Quality and Grades
Grade/Purity (as listed): Moligand™. This denotes inclusion in a curated small-molecule/ligand collection intended for discovery screening, target validation, and chemical biology assays.
What Moligand typically implies (general, not item-specific):
Purity suitable for biochemical/cellular screening. Specific purity thresholds, counter-ion content, and residual solvent/water are item-dependent and must be verified on the CoA.
Item-specific declarations:
Purity specification: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/salt form: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Guidance for users:
For quantitative studies (e.g., potency, SAR), confirm lot-specific purity and identity by reviewing the CoA and, if needed, reverify by LC–MS/HPLC in-house.
If the compound is supplied as a salt or solvate, calculate concentrations based on the free-base/acid equivalent when preparing dosing solutions.
For HTS/FFS, pre-validate solubility at planned top concentrations to avoid false negatives due to precipitation.
Reaction and Applications
This product is supplied as a research ligand for screening and probe development rather than as a synthetic reagent. Accordingly, classical synthetic “reaction applications” (e.g., as a catalyst, base, or coupling partner) are not typically relevant.
Research applications (general for Moligand small molecules):
Biochemical target interrogation: Use in enzyme or receptor binding/functional assays to establish potency, efficacy mode (agonist/antagonist/inhibitor), and selectivity against counterscreens.
Chemical biology: Tool compound in pathway modulation, phenotypic profiling, and target deconvolution (e.g., CETSA, DARTS, chemoproteomics if a taggable analog is available).
ADME profiling: Evaluate solubility, microsomal stability, plasma protein binding, and permeability (PAMPA/Caco-2) to contextualize biological readouts.
Practical assay notes:
Establish a fresh dilution series (e.g., 10–12 half-log dilutions) from a concentrated DMSO stock to minimize freeze–thaw cycles.
Keep final DMSO constant across wells (commonly 0.1–0.5% v/v) and include vehicle controls.
Confirm absence of colloidal aggregation (e.g., counterscreen with low Triton X-100/Tween-80, inspect dose–response curve shape) and fluorescence interference if using optical readouts.
If using this molecule in synthesis or derivatization (less common):
Obtain the full structure from the CoA/literature to plan functional group manipulations and protection strategies; otherwise, do not attempt synthetic transformations.
Reaction Conditions
Classical reaction condition guidance is not applicable because this product is supplied for screening, not as a reagent or coupling partner. No item-specific reaction parameters are provided in the Product Data.
If chemical modification is necessary (after structure confirmation):
Choose reaction conditions based on the identified functional groups and sensitivity profile (acid/base stability, redox liability, photolability).
Employ mild, chemoselective transformations (e.g., amide coupling with HATU/EDC in DMF/DCM, Suzuki–Miyaura cross-coupling in aqueous-organic media) only when compatible with the scaffold.
Keep temperatures moderate and use anhydrous or buffered conditions as dictated by the motif; monitor by LC–MS to prevent overreaction or degradation.
Absent a known structure, do not attempt synthesis—the risk of decomposition or activity loss is high without targeted condition selection.
Safety and Handling
Safety information in Product Data is incomplete; always review the SDS before use.
GHS classification (from Product Data):
Signal word: Not specified for this item; refer to SDS.
H-statements: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions for small-molecule screening compounds:
PPE: Lab coat, safety glasses, and nitrile gloves as a minimum. Avoid inhalation of dusts/aerosols and skin contact.
Handling: Use in a fume hood when weighing or dissolving. Minimize exposure to DMSO solutions, which can facilitate dermal absorption of solutes.
Incompatibilities: Unknown for this specific item; as a precaution, keep away from strong oxidizers, strong acids/bases until structure-specific hazards are known.
First aid (overview; defer to SDS): Move to fresh air after inhalation; wash skin with soap and water; rinse eyes cautiously with water for several minutes and remove contact lenses; seek medical attention if symptoms persist.
Spill response: Absorb small spills with inert material (vermiculite), collect as hazardous waste. Avoid creating dust and ventilate the area.
Waste: Dispose of unused material and solutions according to institutional and local regulations for organic chemical waste.
Special risks and stability:
Peroxide formation, self-reactivity, and other specific instabilities cannot be inferred without structure. Check SDS/CoA for stability notes and storage incompatibilities.
Solvent Selection
Because the precise structure is not provided in the Product Data, solvent selection should follow standard practices for small-molecule screening compounds.
Primary solvent for stocks: DMSO (high solvating power, miscible with water, compatible with most biochemical and cell-based assays at ≤0.1–0.5% v/v final).
Secondary options: DMF (powerful but less biocompatible), ethanol or isopropanol (more biocompatible but lower solvating power), and aqueous buffers with cosolvent/surfactant if the compound is sufficiently polar.
Buffers for assay dilution: PBS, HBSS, HEPES- or Tris-buffered saline; add 0.01–0.05% Tween-80 or 0.1% Pluronic F-68 when aggregation/adsorption is suspected.
Quick comparison (general):
DMSO: Highest success rate for initial 10–50 mM stocks; minimize water uptake by handling under dry conditions.
Ethanol: Useful for less hydrophobic compounds; evaporates rapidly.
DMF: Solubilizes challenging motifs; evaluate cytotoxicity in cell assays and keep final DMF ≤0.1% v/v.
Practical tips:
Start with a small test dissolution (e.g., 1 mg) to identify a workable solvent and maximum concentration.
Filter sterilize through PTFE or PES (0.22 µm) only if compatible; avoid nylon with strongly hydrophobic or acidic compounds due to adsorption.
Record solvent lot and water content for reproducibility in biological assays.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/antioxidants: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule screening compounds:
Keep the solid tightly capped in a desiccated environment, protected from excessive humidity and heat. If the structure suggests light sensitivity (once known), store in amber containers.
For working solutions, prepare concentrated DMSO stocks (e.g., 10–50 mM) in dry conditions. Aliquot into inert, low-bind vials to minimize headspace and freeze–thaw.
Solution storage (general best practice, not item-specific): Many DMSO stocks remain stable at −20 °C to −80 °C for months when protected from moisture and light. Verify stability for your application by periodic LC–MS/HPLC checks.
Reconstitution: If solubility is uncertain, start with a small volume of DMSO, mix thoroughly (vortex/sonicate), then back-dilute with buffer or medium immediately before use to the desired final concentration.
Freeze–thaw: Avoid repeated cycles; use single-use aliquots.
Always prioritize lot-specific instructions on the product label and CoA. If any discrepancy arises, contact Aladdin Scientific technical support for guidance.
Structure and Identity
Brief description: AC-260584 is listed in our Moligand small-molecule library for research screening and probe development. Specific structural details are not disclosed in the Product Data below.
InChIKey: 35788 (as provided; truncated/atypical — consult CoA/SDS for the full identifier)
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 (general note):
Item-specific 2D/3D structure is not provided in the Product Data. As a Moligand screening compound, it is expected to be a discrete organic small molecule; however, ring systems, heteroatoms, and stereochemistry cannot be summarized without the structure. Please consult the CoA/Spec Sheet for definitive identity data (full InChI, SMILES, NMR/LC–MS identity).
How to describe the 2D structure in words (guidance):
Once the structure is obtained from the CoA or public databases (cross-reference by CAS/CID), describe functional groups (e.g., amide, heteroaryl, halogens), count of rings, and any chiral centers to support method development and assay design.
Synthetic Utility
This product is offered as a ready-to-use small-molecule ligand for biological screening; it is not primarily intended as a synthetic building block. Without the disclosed structure, concrete retrosynthetic or transformation guidance cannot be provided.
General considerations if derivatization is contemplated:
Obtain the complete structure (from CoA or literature) to identify functional handles (e.g., anilines, phenols, carboxylates, halides) suitable for tagging (biotin, fluorophores) or solubility tuning (quaternization, salt formation).
Plan late-stage diversification strategies that minimally perturb the pharmacophore (e.g., para-halogen for cross-coupling, amide coupling to pendant amines).
For SAR, maintain consistent core scaffolds while exploring polar surface area and lipophilicity changes in small increments to preserve activity and permeability.
Analytical support:
Track derivatization by LC–MS and 1H/13C NMR; confirm purity before biological testing to avoid confounding by byproducts.
If your aim is purely biological screening, prefer the parent compound as supplied and avoid synthetic modification unless required for mechanism-of-action studies.
Target Specificity
Target, pathway, and specificity data are not provided for AC-260584 in the current Product Data.
Known/expected biological target(s): Not specified for this item; refer to CoA/Spec Sheet or primary literature (search by CAS 560083-42-3 or CID 9928284).
Species selectivity, binding constants, or functional selectivity: Not specified for this item; refer to CoA/Spec Sheet.
Guidance:
Establish target specificity experimentally using orthogonal assays (e.g., binding vs functional readouts), selectivity panels, and appropriate negative/positive controls.
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 560083-42-3. InChIKey BWAKMLKESHKOHK-UHFFFAOYSA-N.
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.
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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