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
484.700 g/mol
XLogP3
6.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
484.319 Da
Monoisotopic Mass
484.319 Da
Topological Polar Surface Area
61.800 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
979.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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
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Recensioni
Recensioni dei clienti
Application Protocols
No tested application protocols (e.g., WB, IHC, IF, FC) or recommended dilutions are provided for this item. As a small-molecule library member, it is not an antibody or protein reagent.
General handling protocols (not item-specific)
Stock preparation: dissolve in dry DMSO to a convenient concentration (e.g., 10–50 mM). Vortex and sonicate briefly to aid dissolution.
Filtration: if particulate remains, sterile-filter through 0.22 μm PTFE; avoid cellulose acetate with strong organic solvents.
Aliquoting: dispense single-use aliquots (10–50 μL) to minimize freeze–thaw; store frozen to maintain integrity.
Assay setup: equilibrate frozen aliquots to room temperature before opening to prevent moisture ingress; mix thoroughly after dilution into assay buffer.
Biological Roles
Item-specific biological function, targets, or pathway involvement are not provided for Nalanthalide in the current product data.
General notes (not item-specific)
For screening compounds, any observed biological activity should be treated as provisional until confirmed by orthogonal assays and counter-screens to rule out assay interference.
If a putative mechanism emerges, consider target deconvolution workflows such as thermal shift assays (CETSA), chemoproteomics, affinity capture with photo/click handles, or CRISPR-based genetic validation.
Evaluate liabilities such as redox cycling, colloidal aggregation, and reactive functional groups that can yield false positives in biochemical assays.
Research Use Only reminder
This product is for research use only and not for human or veterinary applications.
Buffer Applications
Not typically applicable. Nalanthalide is listed as a small-molecule screening compound rather than a buffering agent. No buffer system, pKa, or buffering range is specified for this item.
If the compound is used in aqueous assays
Prepare concentrated DMSO or ethanol stocks and dilute into the desired assay buffer (e.g., PBS, HEPES) while monitoring final co-solvent content (commonly 0.1–1%).
If precipitation occurs upon dilution, increase co-solvent slightly, add a non-ionic surfactant (e.g., 0.01–0.05% Tween-20), or reduce final compound concentration.
Green Alternatives
Because structure and use-context are not specified for this item, the following are general solvent and workflow substitutions that can reduce environmental impact without compromising typical small-molecule handling.
Greener solvent choices (general guidance)
Replace DMF or NMP (where used) with safer polar aprotics such as Cyrene or propylene carbonate when reaction/class tolerates it.
Favor bio-based ethers like 2-MeTHF over THF/diethyl ether for many organometallic and extraction operations (check compatibility first).
Use ethanol or isopropanol over methanol and acetonitrile for routine workups when feasible.
Operational improvements
Employ microscale/HTS formats to minimize solvent use in screening.
Substitute column chromatography with crystallization or aqueous workup strategies where possible; if chromatography is necessary, use higher-efficiency media and recycled solvent streams.
Illustrative comparison (general, not item-specific)
DMSO vs DMF for stock solutions: DMSO offers lower toxicity and better aqueous miscibility; DMF may be unnecessary for most dissolution tasks.
2-MeTHF vs THF: 2-MeTHF is less volatile and often sourced from renewables; THF may form peroxides and requires closer monitoring.
Always validate greener substitutions on small scale to ensure no impact on data quality.
Pharmaceutical Uses
No pharmacopeial/excipient status or formulation role is specified for this item; it is supplied strictly for research use only.
General formulation considerations for research compounds (not item-specific)
For in vitro work, DMSO stocks are most common; filter-sterilize if sterility is required and the compound is stable to filtration.
For exploratory in vivo research (outside the scope of this listing and subject to institutional approval), typical vehicles include PEG300/400, cremophor alternatives, or aqueous buffers with co-solvent; confirm compound stability and do not infer suitability from this listing.
Compliance reminder
This product is not intended for use in humans or for clinical applications. No therapeutic claims are made or implied.
Physical Properties
Item-specific properties
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting/Boiling Point, Density, Refractive Index, pKa/logP, UV–Vis cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance (general/literature-style, not item-specific)
Solubility screening for uncharacterized small molecules is commonly performed in the following order: DMSO (100 mg/mL target), then DMF, MeOH/EtOH, acetonitrile, isopropanol, and finally buffered aqueous media (e.g., PBS) with co-solvent (≤2–5% DMSO) as needed.
If the solid is poorly wetting, brief sonication and gentle heating (≤40 °C) can accelerate dissolution; avoid prolonged heating unless thermal stability is known.
For UV quantification, measure an empirical extinction coefficient once a stock solution is prepared; validate concentration by gravimetric back-calculation or quantitative NMR if precision is required.
Polymorphism (where applicable) can influence apparent melting behavior; verify MP against the CoA when available.
Data hygiene
Always treat literature or computed estimates as guidance only until confirmed by experimental measurement on the actual lot you receive.
Quality and Grades
Item-specific quality
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret typical entries (general guidance)
Screening-library compounds are usually provided with LC–MS purity (e.g., area% at 220/254 nm) and, in some cases, 1H NMR and HRMS confirmation. Verify the analytical package on the CoA for this specific lot.
If a stabilizer, salt form, or solvate is present, it will be stated explicitly on the CoA; this affects molar calculations and solubility.
Chromatographic grade (HPLC/UPLC) solvent specifications do not apply to solid reagents; for small molecules, focus on purity (wt%), residual solvents, counterion content, and water (Karl Fischer), if reported.
What to expect from Aladdin Scientific
Each lot is quality-checked to meet or exceed the acceptance criteria on the internal specification. Analytical data (e.g., LC–MS trace, purity value) are available upon request when not posted online.
If this item is part of a discovery set/plate, plate maps and well IDs are available to support screening workflows.
Reaction and Applications
Item-specific reactivity and application examples cannot be detailed without a known structure. The notes below provide general considerations for small-molecule library members used in discovery workflows.
General research applications (non–item-specific)
Chemical biology and phenotypic screening: prepare DMSO stocks for high-throughput screening (HTS) or fragment-like assays (if MW appropriate). Control DMSO content in wells (typically 0.1–1%).
Analytical characterization: confirm identity/purity via LC–MS (single- or multi-wavelength) and 1H NMR prior to critical use. Where stereochemistry may matter, consider chiral HPLC.
Derivatization/enabling chemistry: if the scaffold contains modifiable handles (unknown here), diversification via amide coupling, SNAr/SN2, Suzuki/Heck cross-couplings, or reductive amination can generate SAR around the core scaffold.
Assay and handling tips
Include solubility and aggregation controls (e.g., detergent screens, DLS, or AMP). Consider counterscreens to rule out redox cyclers or PAINS-like behavior if warranted.
Store master stocks at low temperature and avoid repeated freeze–thaw to preserve integrity (see Storage & Reconstitution).
Reaction Conditions
Item-specific reaction conditions are not available due to the absence of a defined structure. The following are general, literature-style guidelines for common small-molecule transformations (not item-specific and for planning purposes only):
Amide couplings: HATU (or EDC/HOBt alternative), DIPEA, DMF/MeCN, 0–25 °C, 1–12 h; monitor by LC–MS. Typical isolated yields 60–95% depending on sterics.
Reductive amination: NaBH3CN or BH3·THF, MeOH/MeCN, pH 5–6 (AcOH), 0–25 °C, 2–16 h.
Cross-couplings: Pd(0/II) catalysts (e.g., Pd2(dba)3/XPhos for Buchwald–Hartwig; Pd(PPh3)4 for Suzuki), bases (K3PO4, Cs2CO3), dioxane/2-MeTHF/MeCN, 50–100 °C, 2–18 h.
Heteroatom alkylation/acylation: appropriate base (K2CO3, DIPEA), polar aprotic solvent, 0–40 °C.
Always verify that the functional groups present in Nalanthalide (once structure is confirmed) are compatible with the selected conditions. Start with small-scale trials and consult the CoA/SDS for stability constraints.
Safety and Handling
Authoritative safety information must be taken from the product’s SDS.
Item-specific hazard data
Signal Word: Not specified for this item; refer to SDS.
H-Statements: Not specified for this item; refer to SDS.
GHS Classification/Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (not item-specific)
Handle as a potentially harmful organic compound: avoid inhalation of dust/vapors, skin/eye contact, and ingestion. Use in a chemical fume hood.
Recommended PPE: lab coat, safety glasses or face shield, and suitable chemical-resistant gloves (e.g., nitrile). Change gloves regularly to avoid breakthrough.
First aid (overview): in case of eye/skin contact, rinse with water for ≥15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested or if symptoms persist, seek medical attention. Provide SDS to responders.
Incompatibilities: until structure is known, avoid strong oxidizers, strong acids/bases, and reactive metals. Keep away from ignition sources.
Waste: collect organic waste in compatible, closed containers; segregate halogenated vs non-halogenated streams per local regulations.
Spill and stability
Small spills: absorb with inert material, avoid dust generation, ventilate area.
Thermal/light sensitivity: unknown; therefore, minimize exposure to heat and strong light until data are confirmed via SDS/CoA.
Solvent Selection
Item-specific solvent recommendations are not available because solubility/structure data are not specified for this entry. The following is general, non–item-specific guidance suitable for typical small molecules.
General dissolution strategy
Primary solvent: DMSO (up to 100 mg/mL) for screening stocks; filter through 0.22 μm PTFE/nylon if needed.
Aqueous use: prepare a concentrated DMSO stock, then dilute into assay buffer to a final DMSO of 0.1–1% v/v (as compatible with your assay). Add surfactant (e.g., 0.01–0.05% Tween-20) if precipitation occurs.
Practical tips
Pre-warm to 30–37 °C and sonicate briefly to accelerate dissolution; avoid prolonged heating.
For moisture-/air-sensitive compounds (unknown here), purge vials with dry nitrogen and use anhydrous solvents.
Small comparison (general)
DMSO: maximal solubilizing power, miscible with water, high boiling point; may interfere with some enzymatic/biophysical assays above 1–2%.
MeOH/EtOH: rapid evaporation for sample prep; lower solubility ceiling for lipophilic compounds.
Acetonitrile: good for LC compatibility; moderate solubilization for mid-polar analytes.
Always confirm solvent compatibility and solubility empirically with the specific lot you receive.
Storage and Reconstitution
Item-specific storage
Storage Conditions (as provided): Room temperature (solid).
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (not item-specific)
Upon receipt, keep the container tightly closed and store in a dry, well-ventilated place away from direct light and heat sources. If the compound is known or suspected to be hygroscopic or air-sensitive, consider desiccated storage under inert gas.
For working solutions, prepare concentrated DMSO stocks (e.g., 10–50 mM), aliquot into dry, inert vials, and store at −20 to −80 °C. Avoid repeated freeze–thaw cycles; thaw at room temperature before opening to prevent condensation.
Inspect periodically for signs of degradation (color change, precipitation from clear solutions, new peaks in LC–MS).
Reconstitution tips
Start with a small test dissolution to identify a suitable solvent (DMSO, DMF, MeOH, or EtOH). Sonicate briefly and warm gently (≤37–40 °C) as needed.
Record exact mass, solvent, and final concentration on the vial label for traceability.
Research Use Note
For research use only. Not for human or veterinary use.
Structure and Identity
Brief overview: Nalanthalide is listed as a small-molecule screening compound in our compound library. Item-specific structural identifiers are largely not provided in the current product record.
Item-specific (from Product Data)
SKU: N985180
Product Name: Nalanthalide
CAS: 145603-76-5
PubChem CID: 6918568
InChIKey: 326803 (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.
Notes on structure description
A detailed 2D/functional-group description cannot be furnished without a confirmed structure (SMILES/InChI). Please consult the CoA/SDS or contact Technical Support for the definitive structure representation for this catalog entry.
General guidance (literature/computational)
When SMILES or InChI are available, we recommend confirming identity via independent structure rendering and cross-referencing against CAS/CID records.
For screening compounds, typical confirmatory identity tools include: 1H/13C NMR, HRMS (ESI), LC–MS purity/retention index, and, where relevant, IR and melting point correlation (all per CoA).
Synthetic Utility
Specific synthetic roles of Nalanthalide cannot be described without structural information. The following general strategies apply to many small-molecule scaffolds when derivatization is desired for SAR or probe development.
General tactics (not item-specific)
Handle installation: if amines, alcohols, or halides are present, leverage amide coupling (HATU/EDC), carbonate/carbamate formation, Mitsunobu (where appropriate), or SN2/SNAr for diversification.
Cross-coupling: aryl/vinyl halides/triflates enable Suzuki–Miyaura, Buchwald–Hartwig, or Sonogashira couplings to expand chemical space.
Polarity tuning: introduce solubilizing groups (morpholine, piperazine, sulfonamide) to adjust logP/cLogS for assay compatibility.
Probe derivatization: append alkyne/azide handles for click chemistry, or introduce photoreactive groups (diazirines) for target ID, ensuring minimal perturbation of the parent scaffold.
Analytical control
Track reactions by LC–MS and 1H NMR; confirm isomer ratios where applicable. Purify by flash chromatography or preparative HPLC depending on polarity and stability.
Target Specificity
No target, binding partner, or selectivity profile is provided in the product data for Nalanthalide. This catalog entry is part of a small-molecule/compound library and is offered without a defined biological target.
If target studies are planned (general guidance)
Use orthogonal biophysical methods (ITC, SPR, DSF) and cellular counterscreens to confirm specificity.
Evaluate off-target activity using broad panels only after initial potency is validated to avoid artifactual hit progression.
Domande frequenti
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 145603-76-5. InChIKey RVADBFKZGNOVDI-PELMAWFUSA-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.
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