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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
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.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Proprietà chimiche e fisiche
Peso molecolare
360.400 g/mol
XLogP3
4.700
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
360.093 Da
Monoisotopic Mass
360.093 Da
Topological Polar Surface Area
89.600 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
489.000
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
Calcolatori di soluzioni
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Recensioni
Recensioni dei clienti
Application Protocols
Item-specific
Tested applications, protocols, or recommended dilutions are not specified for this item; refer to CoA/Spec Sheet.
General example workflows (literature guidance; not item-specific)
HTS plate preparation:
Prepare a 10–50 mM DMSO stock. Dispense to 384-well assay plates using a calibrated acoustic or pin tool to achieve desired final concentrations with uniform DMSO (e.g., 0.5%).
Include vehicle and positive control wells on every plate. Seal and centrifuge briefly to collect contents.
Biochemical enzyme assay:
Incubate enzyme with substrate and serial dilutions (e.g., 10-point, 1:3) of compound for 30–60 min at assay temperature. Measure initial rates; fit to a four-parameter logistic model to obtain IC50.
Run counter-assays (no enzyme, detection reagent only) to flag optical interference.
Cell-based assay:
Dilute DMSO stocks into culture media to ≤0.1–0.5% final DMSO. Treat cells 4–48 h as appropriate; quantify endpoint (viability, reporter, imaging). Assess cytotoxicity independently.
Data QA:
Calculate Z′-factor during assay validation. Use inter-plate references and repeat hits across independent days to verify robustness.
Biological Roles
Item-specific
No biological function/target information is specified for this item; refer to CoA/Spec Sheet or supplier technical notes.
General perspective (not item-specific; research-only)
Small molecules in screening libraries are used to modulate protein function (enzymes, receptors, transporters) or cellular pathways to probe biological mechanisms. Any observed activity must be validated across orthogonal assays and counter-screens to exclude artifacts.
Assigning mechanism of action (MoA): Combine concentration–response data with target engagement assays (e.g., CETSA, target occupancy), genetics (knockout/knockdown), and chemoproteomics when feasible.
ADME considerations in cell assays: Permeability, efflux (e.g., P-gp), metabolic stability, and plasma protein binding can heavily influence apparent potency. These properties are compound-specific and are unknown for this item.
Off-target profiling: Broad selectivity panels (kinases, GPCRs, ion channels) and safety pharmacology assays help define specificity. For fragment-like scaffolds, expect lower potency but broader polypharmacology; for lead-like scaffolds, narrow profiling may suffice initially.
Data integrity: Record lot numbers, plate maps, and solvent percentages; include positive/negative controls; and replicate across days to confirm reproducibility.
Buffer Applications
Applicability
This product is a small-molecule screening compound, not a buffering agent. No defined buffering range or buffer recipes apply to this item.
Practical guidance for using small molecules in buffered assays (general)
Stock preparation: Dissolve in DMSO (10–50 mM). Dilute into assay buffer maintaining uniform DMSO across wells.
Common assay buffers: HEPES (pH 7.2–7.6), PBS (pH ~7.4), Tris (pH 7.0–8.5), or assay-specific buffers with cofactors and detergents (e.g., 0.01–0.05% Tween-20 or 0.01% Triton X-100) to minimize aggregation.
Final DMSO: Keep at ≤0.1–1% v/v depending on cell/assay tolerance; include vehicle controls at identical DMSO.
Solubility troubleshooting: Adjust ionic strength, include cyclodextrin (e.g., 1–5 mM HP-β-CD), or modest organic co-solvent (≤5% ethanol or acetonitrile) if compatible.
Adsorption: For hydrophobic compounds, use low-bind plastics or precondition tips with buffer containing 0.01% detergent to reduce loss.
Light/oxygen: If the compound is light- or air-sensitive (unknown here), prepare buffers freshly, use amberware, and minimize headspace.
Green Alternatives
Context (general; not item-specific)
Solvent systems dominate the environmental footprint during screening and medchem. While DMSO remains standard for stock solutions, greener choices for assay dilution, workup, and purification can reduce EHS impact.
Comparison of common options (general)
DMSO: Low volatility, good solvency, broadly accepted in bioassays. EHS profile relatively favorable compared to DMF; still manage disposal properly.
Propylene carbonate (PC): High-boiling, low-toxicity polar aprotic alternative to DMF/DMAC in some dissolutions; viscous and less common in bioassays.
Cyrene (dihydrolevoglucosenone): Bio-based dipolar aprotic; promising replacement for NMP/DMF in synthesis; limited data for biological assay compatibility and some stability concerns with strong bases.
2-MeTHF and CPME: Greener ethers for synthesis/extractions; not typically used for assay stocks but valuable in upstream chemistry.
Ethanol/water systems: Favorable EHS; assay-compatible at low percentages; solvency may be insufficient for highly lipophilic scaffolds.
Practical recommendations
Use DMSO stocks but aim for aqueous assay media with minimal organic content; validate performance at 0.1–0.5% DMSO.
During synthesis/scale-up of analogs, prioritize greener solvents (2-MeTHF, CPME, EtOAc, toluene over chlorinated solvents), aqueous workups, and catalytic transformations.
Implement miniaturized assays and plate-reuse strategies to reduce solvent consumption.
Trade-offs
Greener solvents can affect solubility, assay signal, or compound stability; empirical verification is essential before wholesale substitution.
Pharmaceutical Uses
Item-specific
No pharmacopeial status, excipient role, or formulation use is specified for this item; refer to CoA/Spec Sheet.
General note (research-only; no therapeutic claims)
Screening compounds like FzM1 are intended for discovery research. If a scaffold advances to pre-formulation studies, characterization would include polymorphism, salt selection, pKa, logD, solubility–pH profiles, and stability (oxidative, photolytic, thermal). None of these data are provided for this item.
Early formulation approaches for in vivo exploratory research typically consider:
Solubilization: DMSO/PEG-400/saline or Captisol® systems within acceptable dose tolerances.
Particle engineering: Nanosuspensions or amorphous dispersions if solubility limits exposure.
Sterility/pyrogen control: Required only for parenteral research formulations; specialized facilities needed.
Regulatory: This product is for laboratory research only and is not intended for human or veterinary use. It is not manufactured under GMP unless explicitly stated in product documentation.
Physical Properties
Item-specific (from Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Storage Conditions: Room temperature (as supplied).
Other specifications (bp, mp, density, solubility, logP, pKa, refractive index): Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for small-molecule library items (not specific to this compound)
Solubility screening: Start with DMSO (analytical grade, anhydrous if moisture-sensitive). Typical stock concentrations for screening: 10–50 mM. Verify clarity visually and by UV-Vis (light scattering) or nephelometry if available.
Aqueous compatibility: For biological assays, dilute DMSO stocks into assay buffer keeping final DMSO ≤0.1–1% v/v as tolerated by the system. If precipitation occurs, consider gentle heating (≤37 °C), sonication, or co-solvents (≤10% v/v ethanol or PEG-400), recognizing potential assay interferences.
Hygroscopicity/photosensitivity: Unknown for this item; minimize moisture and light exposure until specific data are confirmed.
Salt form: If the library item is supplied as a salt or solvate, pH-dependent solubility and exact mass will differ; verify on CoA.
Stability: Without structural information, hydrolytic/oxidative stability cannot be predicted; prepare fresh working solutions and avoid repeated freeze-thaw of DMSO stocks by aliquoting.
Item-specific analytical specs (assay/purity, water, residual solvents, metal content, UV cutoff, stabilizers): Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ typically implies (general description)
Intended use: Discovery chemistry, target screening, and SAR development where reliable identity and practical purity are required for biochemical/cellular assays.
Documentation: Each lot should be accompanied by an identity confirmation (typically NMR/HRMS/LC or LC-MS) and an assay/purity method description. Request the lot-specific CoA for details.
UV/background: For HTS and spectroscopic assays, low non-specific absorbance/fluorescence is desirable but must be verified experimentally per assay wavelength range.
Stabilizers/additives: None stated for this item. If stabilizers are used (e.g., acid scavengers, antioxidants), these will be explicitly listed on the CoA because they can influence bioassay readouts.
Suitability for medicinal chemistry: Where applicable, impurity profiles should be reviewed if the compound will be used for lead optimization, crystallography, or in vivo exploratory work (still research-only). Consider purification or recrystallization if ultrahigh purity is required for mechanistic enzymology.
Practical guidance
Verify lot-specific purity by orthogonal methods (LC-UV at multiple wavelengths, ELSD, and MS) prior to critical studies.
Record and track lot numbers in screening databases to maintain reproducibility.
Reaction and Applications
Item-specific (from Product Data)
Manufacturer Applications: Not specified for this item.
General use-cases for Moligand™ small molecules (not item-specific)
High-throughput screening (HTS) and hit identification: Use in biochemical enzyme assays, receptor binding, or phenotypic cell assays to identify activity. Ensure counter-screens to exclude assay artifacts (redox cycling, aggregation, fluorescence interference).
Orthogonal biophysical validation: MST, SPR, DSF, NMR (STD/WaterLOGSY) to corroborate binding where applicable.
Chemical biology probes (research-only): With appropriate controls, small molecules can be used to perturb pathways in cells or lysates; confirm on-target activity with genetic tools.
Crystallography/structural studies: If solubility permits, co-crystallization or soaking into protein crystals to obtain structure-guided SAR.
Assay practicality
Prepare 10–50 mM DMSO stocks; confirm solubility and stability over study timelines.
Implement interference filters:
PAINS/aggregators screening via computational filters and detergent-supplemented assays.
Redox/thiol reactivity counterscreens for cysteine enzymes.
Plate handling: Use low-bind plates and tips for hydrophobic compounds. Maintain consistent DMSO across wells.
Note: Without structural information, specific reaction chemistry (e.g., named reactions or reactivity) cannot be ascribed to this item.
Reaction Conditions
Item-specific
No reaction conditions are provided for this specific compound; reactivity is unknown without structure.
General medicinal chemistry conditions (literature guidance; not item-specific)
Amide couplings: HATU or T3P in DMF/MeCN with DIPEA, 0–25 °C, 0.5–4 h; EDC·HCl/Oxyma in DMF, 20–40 °C, 2–12 h for scalable protocols.
Suzuki coupling: Pd(PPh3)4 (1–3 mol%), K2CO3 or K3PO4 in dioxane/water (3:1), 60–90 °C, 1–12 h; or Pd-PEPPSI/i-PrOH-water for greener variants.
Buchwald–Hartwig amination: Pd2(dba)3/XPhos (1–2 mol% Pd), NaOtBu in toluene or 2-MeTHF, 60–100 °C; or BrettPhos for challenging aryl chlorides.
Reductive amination: NaBH3CN or STAB in MeOH/THF, pH 5–6 acetate buffer, 0–25 °C; alternatively catalytic hydrogenation (Pd/C, 1–3 bar H2).
Heterocycle formation: Cyclocondensations (e.g., imidazoles from α-dicarbonyls + diamines), POCl3-mediated dehydrations for azines, or annulations under microwave to shorten cycle times.
Workup/purification: Liquid–liquid extraction with EtOAc/brine, then flash chromatography (hexane/EtOAc or DCM/MeOH gradients). For polar compounds, reverse-phase prep HPLC with water/MeCN + 0.1% formic acid.
Note: Select reagents/solvents and conditions must be adapted to the actual functionality present on FzM1 once the structure is confirmed.
Safety and Handling
Item-specific (from Product Data)
GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
Research Use Note: For research use only.
General laboratory safety guidance (not item-specific; defer to SDS for authoritative data)
PPE: Wear safety glasses, lab coat, and appropriate chemical-resistant gloves. Use in a fume hood when handling powders, volatile solvents, or when aerosolization is possible.
Unknown hazard approach: In the absence of hazard data, treat as a potentially harmful substance. Avoid inhalation, ingestion, and skin contact. Prevent environmental release.
First aid (general):
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention as needed.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Storage incompatibilities: Until structure is confirmed, segregate from strong oxidizers and strong acids/bases. Keep container tightly closed, protected from light and moisture.
Spill/accidental release: Contain with inert absorbent, avoid dust formation, collect for disposal per institutional chemical waste procedures.
Thermal/photochemical risks: Unknown for this item; avoid heating above ambient unless solubility testing requires gentle warming; do not expose to UV unless stability is known.
Always consult the product SDS for definitive hazard, exposure limits, and disposal guidance.
Solvent Selection
Item-specific (from Product Data)
No solvent preferences or solubility data are specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule library compounds (not item-specific)
Primary solvent: DMSO is the default for HTS stocks due to broad solvency, low volatility, and biological compatibility at ≤0.1–1% v/v.
Backup solvents/co-solvents: DMF, ethanol, acetonitrile, or PEG-400 can assist dissolution; use minimal amounts and verify assay tolerance. For aqueous delivery, consider HP-β-cyclodextrin or 0.5–1% Pluronic F-127 to enhance apparent solubility (verify no assay interference).
pH effects: If the compound is ionizable (unknown here), dissolving in minimal acid/base (e.g., 0.1 N HCl or NaOH) before dilution can improve solubility; neutralize to assay pH after dissolution.
Filtration: After dissolution, 0.2 µm PTFE or PVDF filtration can remove particulates; check for adsorption with highly lipophilic compounds.
Light/oxygen sensitivity: Work under inert gas and amber vials if the scaffold is potentially air/photolabile (unknown here). Degassed solvents may benefit unstable chemotypes.
Small comparison (general)
DMSO vs DMF: DMSO is more biocompatible; DMF may be preferable for very apolar or highly crystalline materials but is less favored in cell assays.
Acetonitrile: Useful for LC compatibility; lower solvency for very lipophilic compounds compared to DMSO/DMF.
Ethanol: Volatile and assay-compatible at low %; can precipitate upon evaporation—manage carefully during plate handling.
Storage and Reconstitution
Item-specific (from Product Data)
Storage Conditions: Room temperature.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General best practices (not item-specific)
Dry material: Store tightly capped in a desiccator at room temperature away from light until structure-specific stability is known. If hygroscopic or photosensitive behavior is suspected, use amber vials and desiccant.
Reconstitution for screening:
Prepare concentrated stocks in dry DMSO (e.g., 10–50 mM). Vortex/sonicate as needed; filter (0.2 µm PTFE) if particulates persist.
Aliquot stocks to avoid freeze–thaw; store working aliquots at −20 °C (or colder) in sealed, inerted amber vials. Record preparation date and concentration.
Before use, equilibrate frozen DMSO stocks to room temperature before opening to prevent moisture ingress; briefly centrifuge to collect condensate.
Stability monitoring: Inspect for discoloration or precipitation. Confirm identity/purity periodically by LC-MS/LC-UV if stocks are stored >1–2 months.
Aqueous solutions: Prepare fresh immediately before assays unless stability is documented. Avoid repeated warming/cooling cycles.
Disposal
Dispose of unused solutions and materials as organic chemical waste per institutional and regulatory guidelines.
Structure and Identity
Item-specific (from Product Data)
Product Name: FzM1 (SKU: F610431)
CAS: 1680196-54-6
PubChem CID: 90478321
InChIKey: 253743 (as provided)
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.
Grade: Moligand™
Category: Small molecules and compound library (小分子和化合物库)
Interpretive notes (general/literature)
Without a structure (SMILES/InChI) or formula, functional groups, ring systems, stereochemistry, and 2D depiction cannot be described for this item. If you require cheminformatics descriptors (e.g., exact mass, cLogP, HBA/HBD, rotatable bonds), please consult the product CoA/Spec Sheet or contact Aladdin with the CAS/CID for a structure-confirmed dossier.
For HTS/medchem workflows, once structure is available, recommended identifiers include canonical/Isomeric SMILES, InChI/InChIKey (27-character), and depiction with atom numbering to support SAR annotation and NMR assignment.
Synthetic Utility
Item-specific
The structure of FzM1 is not provided; specific functional-group chemistry and named reactions applicable to this scaffold cannot be detailed.
General guidance (not item-specific)
If FzM1 serves as a hit/lead, typical medicinal chemistry optimization proceeds via modular diversification at key vectors identified from the scaffold. Common tactics include:
Amide couplings (HATU/EDC/Oxyma) for appendage changes.
Aryl/heteroaryl diversification via cross-couplings (Suzuki, Buchwald–Hartwig, Sonogashira) when halide/boronate handles are present.
Heterocycle editing through N-oxidation/reduction, annulations, or ring closures to adjust polarity and metabolic stability.
Late-stage functionalization (C–H activation, Minisci) to rapidly explore vectors without full resynthesis.
Property tuning: Balance potency with physicochemical properties (cLogP, TPSA, pKa) to enhance permeability and solubility; deploy matched molecular pair analyses.
Analytical support: Use LC-MS and quantitative NMR to track purity and assay mass balance. For chiral scaffolds, chiral SFC/HPLC is essential; consider stereochemical assignment via VCD or X-ray when needed.
IP space: Prior art and freedom-to-operate should be reviewed before extensive derivative synthesis; leverage scaffold hopping to navigate crowded areas.
Target Specificity
Item-specific
Target, pathway, and selectivity profile: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (not item-specific)
Establishing specificity requires a combination of on-target potency, orthogonal binding confirmation, and off-target panel profiling. Counter-screens to remove assay interference (fluorescence, redox cycling, aggregation) are essential prior to claiming target selectivity.
If FzM1 is hypothesized to modulate a known protein family, consider broad screening against family members (e.g., kinases, GPCR subtypes, proteases) and use chemoinformatics to compare to known actives for potential privileged motifs.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
We use cookies to ensure the website functions properly and, where permitted, to improve your experience. You can manage your preferences at any time in Settings. Learn more in our Cookie Policy.
Shall we send you a message when we have discounts available?
Remind me later
Thank you! Please check your email inbox to confirm.
Products are supplied to verified businesses, institutions, and qualified professionals for research and development use only. Not for use in humans, animals, diagnosis, or therapy.
