≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Descripción general
LEO 39652 is a dual-soft PDE4 inhibitor with IC 50 s of 1.2 nM, 1.2 nM, 3.0 nM and 3.8 nM for PDE4A , PDE4B , PDE4C and PDE4D , respectively. LEO 39652 also inhibits TNF-α with an IC 50 value of 6.0 nM. LEO 39652 is used for topical research of Atopic dermatitis (AD)
In Vitro
LEO 39652 shows unbound in vitro potency when measured as LPS induced TNF-α release in human peripheral blood mononuclear cells (PBMC), incubated in serum free medium. LEO 39652 shows a relatively high binding to human serum albumin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
LEO 39652 is inactivated both in blood and liver (dual-soft) while stabled in the skin .\nPharmacokinetic Analysis LEO 39652 exhibits total clearance (rats 930, minipigs 200 and monkey 300 mL/min/kg) and ratio to total AUC (rats 4, minipigs 6 and monkey 6 %) following intravenous administration (rats 0.075, minipigs 0.5 and monkeys 2.0 mg/kg) . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: 3 male Sprague Dawley rats, 2 female Göttingen minipigs, 2 male Göttingen minipigs, 2 female cynomolgus monkeys and 2 male cynomolgus monkeys Dosage: Rats 0.075, minipigs 0.5 and monkeys 2.0 mg/kg Administration: Intravenous injection Result: Total clearance of 930, 200 and 300 mL/min/kg for rats, minipigs and monkeys, respectively.
LEO 39652 is a dual-soft PDE4 inhibitor with IC 50 s of 1.2 nM, 1.2 nM, 3.0 nM and 3.8 nM for PDE4A , PDE4B , PDE4C and PDE4D , respectively. LEO 39652 also inhibits TNF-α with an IC 50 value of 6.0 nM. LEO 39652 is used for topical research of Atopic der
Condiciones de almacenamiento de almacenamiento
Store at -20°C
Enviado en
Ice chest + Ice pads
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
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
Solubilidad
DMSO : 25 mg/mL (59.32 mM; Need ultrasonic)
Peso molecular
421.400 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
7
Exact Mass
421.164 Da
Monoisotopic Mass
421.164 Da
Topological Polar Surface Area
92.000 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
711.000
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
No validated protocols are provided for this specific compound. As a general framework for small-molecule screening:
Stock preparation: Prepare a DMSO stock (e.g., 10 mM) if soluble; filter or centrifuge to remove particulates. Record exact mass, solvent, and final volume for traceability. This is general guidance, not item-specific.
Plate handling: Use low-binding polypropylene plates for DMSO stocks; seal to prevent evaporation. Equilibrate plates to room temperature before opening to reduce condensation.
Assay setup: Titrate across a suitable concentration range (e.g., 8–10 points, 3-fold serial dilutions). Maintain constant final solvent percentage across wells.
Controls: Include vehicle controls, positive/negative controls, and orthogonal readouts to detect interference.
Data integrity: Verify identity/purity of the working stock by LC–MS if results are critical.
Any item-specific recommended dilutions, positive controls, or validated applications: Not specified for this item; refer to CoA/Spec Sheet.
Biological Roles
No target, pathway, or mode-of-action information is provided for LEO 39652. As listed, it is a research-use small molecule in a compound library.
Guidance for biological evaluation (general):
Target deconvolution: If activity is observed in phenotypic assays, consider chemoproteomics, CRISPR-based modifier screens, or thermal shift profiling (CETSA/DSF) to identify putative targets.
Counter-screens: Implement orthogonal assays to rule out assay interference (redox cyclers, aggregators, metal chelators, fluorescence quenchers). Use detergent controls and redox reporters where appropriate.
ADME flags: Once the exact structure is known, in silico profiling (cLogP, TPSA, pKa) can help anticipate permeability, efflux liability, and nonspecific binding; corroborate with microsomal stability and plasma protein binding assays.
Cytotoxicity baseline: Include a general viability readout (e.g., CellTiter, resazurin) when running cellular phenotypic screens to bound non-specific cytotoxic effects.
Clinical/therapeutic claims: None. This product is for research use only.
Buffer Applications
This product is a small-molecule screening compound, not a buffering reagent. No buffer capacity, pKa set, or buffer recipes are applicable based on the provided information. For experimental use, dissolve in an appropriate solvent (commonly DMSO) and dilute into the assay buffer validated for your system. Refer to your assay’s buffer specification for composition, pH, ionic strength, and additives.
Green Alternatives
Without a specified structure, green chemistry considerations focus on solvent handling and screening logistics rather than molecular redesign.
Preferred stock solvents: Where feasible, use ethanol or water-miscible greener co-solvent systems instead of high-boiling dipolar aprotics. Recognize tradeoffs: ethanol can affect biological membranes and enzyme activity at modest percentages.
DMSO stewardship: Although ubiquitous, DMSO has low acute toxicity but contributes to solvent load. Minimize volumes via high-concentration stocks (subject to solubility) and microvolume dispensing.
Workup/waste minimization:
Use 96/384/1536-well formats to reduce per-test solvent volumes.
Consolidate waste streams (e.g., DMSO/water) to reduce container count and improve distillation efficiency, per facility policy.
Logistics: Opt for dry-film plating to reduce shipping solvent mass and cold-chain footprint, if compatible with compound stability (confirm per CoA).
Comparison (general):
DMSO vs ethanol: DMSO offers superior solubilization but higher boiling point and energy for removal; ethanol is greener but may limit solubility and perturb assays.
ACN vs MeOH: ACN is widely used and relatively low toxicity but is petro-derived; MeOH is simpler to recover but can be more toxic—assess based on downstream use and waste handling.
Item-specific greener substitutes for the molecule itself: Not applicable—structure and function are not specified.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation use is specified for this item. It is supplied strictly for laboratory research use.
General considerations if formulating for preclinical research (not clinical use):
Vehicle selection: Choose vehicles compatible with your study (e.g., 10–20% captisol, PEG400/saline mixtures, or 5–10% DMSO with surfactant) only after confirming compound solubility and stability. These are general research practices and are not item-specific recommendations.
Analytical control: Establish an assay to quantify dose-form stability and concentration (LC–UV/LC–MS) over the intended dosing interval.
Regulatory note: Do not use in humans or animals intended for food. There are no claims for therapeutic use or GMP status for this catalog entry.
Physical Properties
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.
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 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.
In the absence of structure-specific data, many library compounds are prepared as DMSO stock solutions (e.g., 10–50 mM) for plate-based screening. Confirm actual solubility and stability experimentally.
Perform a small solubility screen (DMSO, DMF, ethanol, 1:1 DMSO:water with co-solvent) and check for precipitation after dilution into assay buffer.
Evaluate solution stability by LC–MS at intended storage conditions (freeze–thaw cycles, light exposure) because degradation pathways depend on unknown functional groups.
Always defer to the CoA/SDS for item-specific physical constants and suitability for particular operations (lyophilization, sterile filtration, etc.).
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
What the grade typically implies (general guidance):
Library/screening compounds are commonly supplied with identity confirmation (e.g., LC–MS) and a nominal purity threshold (often ≥95% by HPLC/LC–UV), but this varies by supplier and lot. Because this product’s grade and analytical methods are not specified here, defer to the lot-specific CoA.
Stabilizers/Counter-ions: Not specified. If the compound is a salt, solvate, or stabilized form, the CoA will state this explicitly as it affects calculated concentrations (mM) and mass balance.
UV profile/LC suitability: Not specified. If the compound is intended for bioassay screening, low-UV baseline and single major peak in the reported chromatogram are typical QC indicators—verify on CoA.
Recommendations for users:
Request current CoA for: purity assay method and result, identity confirmation (MS/NMR), water content (if relevant), residual solvents, and salt/solvate state.
For quantitative studies, run in-house verification (orthogonal HPLC method and HRMS/NMR), especially if the compound will be used for SAR or as a reference standard.
Reaction and Applications
Intended use (per catalog category): small-molecule research compound for screening and discovery workflows.
Applicable areas:
Assay deployment: Use as a test article in biochemical, biophysical, or cell-based assays to probe phenotypes or to validate HTS/HCS results. Without target/structure information, treat as an uncharacterized probe and control for off-target or assay-interference effects.
Analytical characterization: Establish a baseline purity/identity by orthogonal methods (HPLC/UPLC, HRMS, 1H/13C NMR) prior to quantitative measurements (IC50/EC50 determination, binding isotherms).
Solid dispensing: If supplied as a dry film or powder, consider acoustic or pin-tool reformatting after confirming dissolution behavior in DMSO.
Not typical applications for this item:
It is not presented as a synthetic reagent, catalyst, or monomer. No named-reaction role or functional reactivity can be asserted without structural data.
Good practices:
Evaluate PAINS/REOS flags once the structure is confirmed to mitigate false positives.
Check redox activity, fluorescence, or aggregation (e.g., detergent sensitivity, dynamic light scattering) to avoid assay artifacts.
For SAR, confirm lot-to-lot consistency and consider re-purification if trace impurities confound assay readouts.
Reaction Conditions
Not typically applicable. LEO 39652 is supplied as a research compound rather than a reagent or catalyst. No reaction-condition ranges (temperature, catalyst, base/acid, solvent) are specified for transformations involving this molecule.
If you intend to derivatize the compound (general literature-style guidance once structure is known):
Establish functional-group compatibility and protection strategy by small-scale scouting (e.g., 10–50 mg) before committing precious material.
Optimize conditions using parallel screens (solvent/base/catalyst matrices) and monitor by LC–MS to detect minor degradants.
Typical workups: quench cautiously, extract with greener solvents where possible, and confirm product identity by orthogonal analytics prior to scale-up.
Item-specific reaction conditions: Not specified for this item; refer to CoA/structure.
Safety and Handling
GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
General precautions: Treat as a laboratory chemical of unknown acute and chronic toxicity. Avoid inhalation of dust/aerosols, skin contact, and ingestion.
PPE: Use lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle solids in a fume hood; minimize aerosol generation.
Storage incompatibilities: Unknown without structural information; as a general rule, segregate from strong oxidizers, strong acids/bases, and reducing agents until compatibility is confirmed.
First-aid overview: If inhaled—fresh air; seek medical attention if symptoms persist. Skin—wash with soap/water. Eyes—rinse cautiously with water for several minutes; remove contact lenses if present and easy to do. Ingestion—rinse mouth; seek medical advice. Always follow SDS.
Thermal/light sensitivity: Not specified; protect from heat and direct light by default until stability is known.
Waste disposal: Dispose of according to local regulations for organic laboratory chemicals. Collect organic solutions for hazardous waste; do not release to drains.
SDS: Consult the product-specific SDS for authoritative hazard, toxicology, and regulatory information prior to use.
Solvent Selection
Because structure and solubility data are not provided, choose solvents following standard practices for small-molecule screening compounds:
Primary stock solvent: DMSO (anhydrous) is typically preferred for discovery screening due to broad solubilizing power and assay compatibility up to 0.1–1% v/v in many biochemical systems. Verify actual solubility empirically.
Alternatives: DMF, ethanol, methanol, or acetonitrile can be evaluated if DMSO solubility is limited or assay constraints exist. For aqueous work, consider co-solvent systems (e.g., 10–30% DMSO or ACN in buffer) with gentle warming and sonication.
Miscibility and polarity (general):
DMSO: highly polar, miscible with water and many organics; high boiling point enables concentrate-and-dilute workflows.
Ethanol/MeOH: lower toxicity profiles but may impact enzyme activity or cell membranes at modest percentages.
ACN: low viscosity, UV-transparent; watch for protein denaturation in biochemical assays.
Practical tips:
Prepare small test aliquots (1–5 mg) to map solubility and stability by LC–MS/UPLC at working concentrations.
Filter or centrifuge to remove undissolved particulates before plate dispensing.
Record solvent lot and water content; hygroscopic uptake can alter apparent concentration.
Item-specific solubility, dielectric constant, or partition data: Not specified for this item; refer to CoA/Spec Sheet.
Storage and Reconstitution
Storage conditions (from Product Data): Store at -20°C.
Shipping: Ice chest + ice pads (cold chain).
Container: Keep tightly closed in the original container. Purge headspace with inert gas if known to be oxygen- or moisture-sensitive (unknown here; proceed cautiously).
Light/moisture: Not specified for this item; as a precaution, protect from light and store in a desiccated environment until stability is confirmed.
Reconstitution (general guidance for screening compounds; not item-specific):
Allow vial to equilibrate to room temperature in a desiccator before opening to avoid moisture condensation.
Prepare a small test stock in an appropriate solvent (commonly anhydrous DMSO) at a convenient concentration (e.g., 10–50 mM), confirming complete dissolution by visual inspection and LC–MS/UPLC.
Aliquot stock solutions to single-use portions to minimize freeze–thaw cycles; store aliquots at -20°C or below. Record preparation date, solvent, and concentration.
Thaw stocks at room temperature; mix gently before use. Avoid repeated freeze–thaw. Discard if precipitation, discoloration, or significant degradation is observed by analytics.
Item-specific stability, hygroscopicity, or solution shelf life: Not specified for this item; refer to CoA/Spec Sheet.
Structure and Identity
SKU: L646247
Product Name: LEO 39652 (small-molecule screening compound)
CAS: 1445656-91-6
PubChem CID: 71611998
InChIKey: 209761 (as provided; note: typical InChIKeys are 27 characters—verify on 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 description (general):
Specific 2D/3D structure, functional groups, and ring systems are not provided in the product data. This item is cataloged as a research small molecule within a compound library. Without a SMILES/InChI or structural depiction, no definitive functional-group annotation or stereochemical description can be made.
Identification guidance:
Use the CAS (1445656-91-6) and CID (71611998) to cross-reference public databases and the Aladdin CoA for the definitive structure and identity tests (e.g., LC–MS, NMR, HPLC purity) prior to use in screening or follow-up studies.
If you need exact atom connectivity, tautomeric form, or salt/solvate state, request the current CoA/Spec Sheet, which is the authoritative source for this catalog item.
Synthetic Utility
This product is presented as a final small molecule for screening, not as a synthetic building block or reagent. Without structural information, no reliable statements can be made about functional-group transformations, protecting-group strategies, or reactivity patterns.
If synthetic modification is desired (general guidance once structure is known):
Map potential diversification vectors (e.g., aryl positions for cross-coupling, amide N-alkylation, heterocycle N-oxidation) based on the confirmed structure.
Plan SAR rounds with tractable analog sets that maintain core scaffolds; ensure each step preserves stereochemical integrity where relevant.
Use convergent routes to enable late-stage diversification for rapid analog generation; incorporate handles that support parallel synthesis and purification.
Item-specific reactivity and named-reaction suitability: Not specified for this item; refer to CoA/structure.
Target Specificity
No target, selectivity profile, or binding data are provided for this item. It is not an antibody or biologic; therefore, attributes such as clone, isotype, species reactivity, or epitope are not applicable. For any observed bioactivity, conduct target deconvolution and selectivity counterscreens appropriate to your assay space.
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