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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
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.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht
391.500 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
9
Exact Mass
391.272 Da
Monoisotopic Mass
391.272 Da
Topological Polar Surface Area
86.600 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
593.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
Lösungsrechner
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Application Protocols
No validated application protocols (e.g., assay conditions, dilution ranges, plate formats) are provided in the Product Data for this item.
Tested applications: Not specified for this item; refer to CoA/Spec Sheet.
Recommended concentrations: Not specified for this item; determine empirically via pilot dose–response curves (e.g., 10-point half-log serial dilutions).
Controls: Include vehicle-only controls and, where available, a positive control ligand for the target class you intend to study.
Note
Provide your internal SOP or literature-derived protocol when ordering or documenting use, ensuring it is matched to the confirmed structure and purity of this compound.
Biological Roles
Item-specific target annotations for ONO-3708 are not included in the Product Data. The following guidance is therefore general and should not be interpreted as a claim of activity for this lot; consult the primary literature and the CoA for definitive target information.
General context: Compounds in discovery libraries often function as enzyme inhibitors, receptor ligands, or pathway modulators used to interrogate biochemical mechanisms in vitro and in cells.
Use in mechanism studies: Once a verified molecular target is established (from literature matching the exact CAS and structure), the compound can support pathway mapping via dose–response assays, time-course studies, and target engagement methods (e.g., CETSA, pull-down with immobilized analogs).
Selectivity profiling: Broad panels (kinase, GPCR, ion channel, transporter, etc.) can identify off-targets and guide SAR. Always verify that the profiled substance’s identity exactly matches this product’s batch.
ADME indicators: Without item-specific data, treat permeability, stability, and protein binding as unknowns; measure experimentally if relevant to your application.
Notes
Because this listing does not provide a structure, formula, or potency metrics, Aladdin makes no claims about specific biological targets or activities for this item. Use is limited to research and laboratory investigations.
Buffer Applications
This product is a small-molecule research compound and is not itself a buffering agent. However, appropriate buffer systems are critical for its assay use.
Practical guidance (general)
Biochemical assays: Use 25–50 mM HEPES or Tris buffers at pH appropriate to the target (commonly pH 7.2–7.5), with 100–150 mM NaCl for ionic strength; include 0.01–0.05% Tween-20 if nonspecific binding or aggregation is observed.
DMSO carryover: Keep final DMSO ≤0.1–1% v/v and match vehicle controls; assess compound stability across this DMSO range.
Protein assays: Add 0.1% BSA to reduce adsorption of hydrophobic ligands; consider 1–5 mM DTT or TCEP if the target is cysteine-sensitive (confirm target compatibility).
Solubility aids: If precipitation occurs on dilution, incorporate 0.1–1% cyclodextrin solutions or modest amounts of ethanol (≤0.2% v/v) after confirming target tolerance.
Notes
No item-specific pKa or solubility data are provided; optimize buffer pH/ionic strength empirically for your system.
Report complete buffer composition and organic cosolvent fraction in all data packages for reproducibility.
Green Alternatives
Sustainable handling of screening compounds centers on solvent choice, scale, and waste minimization.
Greener practices (general guidance)
Miniaturization: Run assays in 384/1536-well formats to reduce solvent and compound consumption by >80% compared to 96-well setups.
Solvent hierarchy: Prefer water-buffer systems first; if an organic cosolvent is needed, consider ethanol or acetonitrile over DMF/DMAC when performance allows. Retain DMSO for concentrated stocks only.
Formulation aids: Utilize cyclodextrins or micelle-forming surfactants (e.g., polysorbate at low ppm) to enable aqueous delivery, lowering organic solvent burdens.
Recovery & reuse: Implement solvent reclamation for ACN/MeOH in LC workflows; segregate waste streams to improve recycling efficiency.
Illustrative comparison (general)
DMSO stocks vs. aqueous CDs: DMSO enables high stock concentrations but increases organic load; hydroxypropyl-β-cyclodextrin solutions can reduce DMSO in final assays at the cost of added excipient background.
DMF vs. ethanol: DMF has stronger solvating power but higher toxicity and disposal impact; ethanol offers a greener profile if solubility is adequate.
Notes
No item-specific environmental or solvent data are provided. Select the least hazardous solvent that achieves the required performance, and document final DMSO percentage in all assay reports.
Pharmaceutical Uses
No pharmacopeial status or formulation role is provided in the Product Data. This product is supplied strictly for research use only and is not intended for human or veterinary use.
Analytical reference material: Potential use as a non-compendial reference standard for method development, provided identity and purity are verified against the CoA.
Pre-formulation research: Solubility screening in biorelevant media (FaSSIF/FeSSIF simulants) and excipient compatibility studies may be conducted for academic or industrial research purposes.
Stability studies: Forced-degradation mapping (pH, oxidative, photolytic) to inform analytical method robustness; this is research-only and not for clinical development filings without further qualification.
Important restrictions
No claims are made regarding pharmacological efficacy, safety, dosage, or therapeutic application. Do not incorporate into products intended for administration to humans or animals.
Documentation
Any regulatory, GMP, or compendial attributes: Not specified for this item; refer to CoA/Spec Sheet.
Physical Properties
Item-specific physicochemical specifications are not listed in the Product Data. Do not treat the following as specifications; consult the CoA/Spec Sheet for authoritative values.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting/Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
Density/Refractive Index: Not specified for this item; refer to CoA/Spec Sheet.
pKa / LogP / LogD: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule screening compounds (literature/practice)
Many discovery ligands are supplied as solids or foams with variable solubility. A pragmatic approach is to first attempt dissolution at 10–50 mM in anhydrous DMSO, then dilute into aqueous assay buffer while keeping final DMSO ≤0.1–1% v/v.
If insoluble in DMSO at target stock levels, trial co-solvents such as DMF or ethanol, or use mixed solvent systems (e.g., DMSO:water 1:1, or DMSO:PEG400).
Record the exact solvent lot and concentration used to ensure reproducibility across screening campaigns and between plates.
Notes
Any numerical property not explicitly listed above is Not specified for this item; refer to CoA/Spec Sheet.
For chromatography development, determine UV–Vis profile and MS ionization behavior experimentally, since no UV cutoff or extinction coefficients are provided here.
Quality and Grades
This product is offered as Moligand™ grade, intended for discovery chemistry and screening applications.
Moligand™ (item-specific): A screening-focused quality tier designed for use in biochemical and cell-based assays, target engagement studies, and as reference ligands in medicinal chemistry workflows. Typical expectations include an authenticated identity (e.g., by MS/1H NMR) and a purity suitable for screening; exact test methods and limits are defined in the product CoA/Spec Sheet.
Purity value: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers / Additives: Not specified for this item; refer to CoA/Spec Sheet.
Impurity profile / Residual solvents / Metals: Not specified for this item; refer to CoA/Spec Sheet.
Practical implications
For primary screening and SAR scouting, Moligand™ grade is appropriate. For quantitative biophysics, in vivo model development, or regulatory submissions, confirm that the provided purity and identity testing meet your internal acceptance criteria.
If ultra-low UV background or LC baseline performance is required (e.g., HPLC area% quantitation at low wavelengths), verify UV absorbance behavior and purity on your platform.
Request CoA on a lot-specific basis to confirm identity, purity method (HPLC/UPLC), and water content if relevant to your assay format.
Documentation
All unlisted item-specific specifications (water, peroxide, metals, UV cutoff, etc.): Not specified for this item; refer to CoA/Spec Sheet.
Reaction and Applications
This listing is for a bioactive small molecule intended primarily as a ligand/compound for screening rather than as a general-purpose synthetic reagent.
Research applications (per category and practice)
Chemical biology and screening: Use as a test article in enzyme assays, receptor/ion channel binding, phenotypic screening, and target engagement (e.g., CETSA, DARTS) provided that the structure and identity are verified via CoA.
Analytical reference: Calibrator or system suitability analyte for LC–MS or HPLC method development when appropriate reference spectra are available.
Probe development: May serve as a starting point for SAR exploration or analog synthesis in medicinal chemistry campaigns.
Practical tips
Prepare concentrated DMSO stocks (10–50 mM) and store aliquots to minimize freeze–thaw cycles. Filter sterilize (0.22 μm PTFE) if sterility is required, after ensuring no loss by adsorption.
Establish vehicle controls and run solvent-matched blanks for all assays. Perform a solubility/aggregation check (e.g., light scattering, detergent sensitivity) to avoid false positives.
For plate-based workflows, confirm plate material compatibility (polystyrene vs. polypropylene) and adsorption risk for hydrophobic compounds; pre-block with BSA if needed.
Note
No manufacturer “Applications” text was supplied beyond research-use context; the suggestions above reflect general laboratory practice for small-molecule ligands.
Reaction Conditions
Not typically applicable: this product is a screening ligand/compound, not a reagent for synthetic transformations. No item-specific reaction conditions are provided.
Relevant practical conditions (solution preparation and analysis)
Stock preparation: Dissolve at 10–50 mM in anhydrous DMSO; vortex/sonicate briefly. If needed, warm gently (≤40 °C) to aid dissolution, then allow to return to ambient before use.
Aqueous dilution: Add DMSO stock to buffer with vigorous mixing to minimize local supersaturation; maintain final DMSO ≤0.1–1% v/v.
LC method scouting: Start with water/acetonitrile + 0.1% formic acid, 5–95% gradient over 10 min at 0.3–1 mL/min on C18; monitor at 210–280 nm and MS ESI±. Optimize based on observed retention and ionization.
NMR acquisition: If soluble, collect 1H/13C in DMSO-d6 or CDCl3 at ambient temperature; add a drop of TFA-d if broad exchangeable signals need sharpening, mindful of potential salt formation.
Notes
Any temperatures, catalysts, or yields for chemical reactions are not applicable and not specified for this item.
Safety and Handling
Safety information specific to this item is not provided in the Product Data. Treat as a bioactive research chemical and follow prudent laboratory practices.
Item-specific data
GHS Classification / Pictograms: Not specified for this item; refer to SDS.
Signal Word / H-Statements: Not specified for this item; refer to SDS.
General laboratory guidance (defer to SDS for authoritative instructions)
PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a chemical fume hood to avoid inhalation exposure to powders or aerosols.
Handling: Avoid skin/eye contact and ingestion. Weigh solids in a ventilated enclosure. Cap DMSO stocks tightly to limit hygroscopic uptake and contamination.
Incompatibilities: Unknown for this item; as a precaution, keep away from strong oxidizers/acids/bases until specific compatibility is confirmed.
First aid (overview): In case of exposure, rinse affected area with water, remove contaminated clothing, and seek medical attention per SDS guidance. If inhaled, move to fresh air and monitor breathing.
Spill response: Absorb with inert material, avoid dust generation, transfer to a suitable container for disposal according to institutional and local regulations.
Waste: Collect as organic hazardous waste. Do not discharge to drains.
Notes
Always consult the product-specific SDS for definitive hazard and emergency information prior to use.
Solvent Selection
Because the precise structure and polarity are not specified in the Product Data, select solvents empirically using a tiered approach common to screening compounds.
Recommended starting points
Primary stock solvent: Anhydrous DMSO (10–50 mM target); verify complete dissolution by visual inspection and, if critical, by UV/Vis or LC.
Alternative/co-solvents: Ethanol, acetonitrile, DMF; for challenging cases consider PEG400, cyclodextrin complexation, or mixed systems (e.g., DMSO:water 1:1).
Assay dilution: Maintain final DMSO ≤0.1–1% v/v in biochemical/cell assays to limit solvent effects; match vehicle controls to the highest DMSO fraction used.
Decision considerations
If LC–MS is planned, prefer acetonitrile/water + 0.1% formic acid for ESI(+/–) scouting; switch to methanol if peak shape or ionization is suboptimal.
For NMR, use CDCl3, DMSO-d6, or CD3OD depending on observed solubility; acquire a quick solubility screen with a few drops before committing material.
Quick comparison (general)
DMSO: highest solubilizing power; hygroscopic; can affect cells ≥0.5–1%.
Ethanol: miscible with water; higher cytotoxicity at >0.5–1%.
DMF: strong solvent; consider toxicity and removal challenges.
Note
No item-specific solubility or partition data are provided; confirm solvent choice experimentally for your lot.
Storage and Reconstitution
Item-specific storage guidance and practical reconstitution tips.
Storage Conditions (from Product Data): Room temperature for the supplied form. Protect from moisture, heat, and light as a general precaution for small organic molecules.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution (general best practices)
Stock solutions: Prepare at 10–50 mM in anhydrous DMSO. Verify complete dissolution. If sterility is required, sterile-filter through a 0.22 μm PTFE membrane into low-bind tubes.
Aliquoting: Dispense single-use aliquots to avoid repeated freeze–thaw and adsorption losses; record exact concentration and solvent.
Storage of solutions: In the absence of item-specific stability data, store DMSO stocks at −20 °C to limit degradation; minimize exposure to ambient light. Avoid frost-free freezers that cycle temperatures.
Use window: Thaw immediately before use; refreeze once only if necessary. Discard if precipitation, discoloration, or unexpected LC–MS/NMR changes are observed.
Notes
Solid-state shelf life, hydrate formation, and solution stability are Not specified for this item; refer to CoA/Spec Sheet. Always consult the SDS/CoA for lot-specific guidance.
Structure and Identity
Concise identity information for this screening compound as provided in the Product Data, with clear separation of unspecified vs. literature fields.
Product Name (Aladdin SKU O612513): ONO-3708
CAS: 102191-05-9 (item-specific)
PubChem CID: 5311334 (item-specific)
InChIKey (as provided): 347819 (note: atypical/truncated format; verify against CoA/SDS)
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 guidance)
The detailed 2D/3D structure and functional groups are not specified in the Product Data. For unambiguous use in screening or analytical workflows, please verify structure (SMILES/InChI, stereochemistry) against the CoA or authoritative databases by matching to the provided CAS (102191-05-9) and CID (5311334).
When preparing analytical methods (e.g., LC–MS), use the verified exact mass, elemental composition, and expected fragment ions from the CoA/literature entry corresponding to the same CAS/CID to avoid misassignment.
Description in words (based on Product Data availability)
A precise narrative of ring systems, heteroatoms, and substituent patterns cannot be provided here because the structure is not included in the listing. Obtain the vendor CoA or structure file before performing quantitative assays, spectral characterization, or computational docking.
Synthetic Utility
This product is sold as a finished small-molecule research compound rather than as a general synthetic building block. No structural motifs or reactive handles are provided in the Product Data; thus, item-specific reactivity guidance cannot be given.
General considerations
If pursuing analog synthesis or SAR expansion, obtain the verified structure (SMILES/InChI) from the CoA or primary literature corresponding to CAS 102191-05-9, then plan retrosynthesis around its salient functional groups (e.g., aryl halides for cross-couplings, amines/acids for amide couplings), if present.
For analytical support of synthetic efforts, establish a qualified reference spectrum set (1H/13C NMR, HRMS, LC–MS, HPLC purity) derived from the exact material in hand to avoid misassignment.
If the compound contains stereocenters (unknown here), ensure enantiomeric/diastereomeric control and analytical verification (chiral HPLC or VCD/ECD as appropriate).
Notes
Without item-specific structure and functional group information, no named-reaction suitability or protecting group strategy can be responsibly recommended for this compound.
Target Specificity
Target annotations (e.g., protein name, pathway, species selectivity) are not included in the Product Data for ONO-3708.
Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet and primary literature matched to CAS 102191-05-9.
Binding constants / Potency: Not specified for this item; refer to CoA/Spec Sheet.
Selectivity panel results: Not specified for this item; refer to CoA/Spec Sheet.
Guidance
Prior to use in target-based studies, confirm target identity and potency values from a peer-reviewed source or validated internal assay using the exact same chemical identity as this lot.
Consider running orthogonal assays (biochemical and cell-based) to validate specificity and rule out assay interference or aggregation artifacts.
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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