GRAU & PUREZAMoligand™?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 nitrofurans. These are compounds containing a furan ring which bears a nitro 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 outlines general practices for handling small-molecule screening compounds.
Preparation of DMSO stocks:
Allow vial to equilibrate to room temperature in a desiccator before opening.
Accurately weigh the desired amount on an analytical balance in a fume hood.
Add anhydrous DMSO to achieve a target concentration (e.g., 10–50 mM). Vortex and sonicate gently if needed.
Optionally sterile-filter through 0.22 µm PTFE for cell-based assays.
Aliquot into amber microtubes or plate wells to create single-use portions and minimize freeze–thaw.
Assay dosing:
Dilute stock into assay buffer to the final test concentrations, keeping vehicle constant across controls (commonly 0.1–1% DMSO).
Include counterscreens for fluorescence, redox activity, and aggregation where relevant.
Analytical confirmation:
Verify concentration and purity by LC–UV/LC–MS before and after the assay campaign to rule out degradation or precipitation.
All steps should be adapted based on the verified structure and stability data from the CoA/SDS. This guidance is for research use only.
Biological Roles
Item-specific biological roles, targets, or mechanisms are not provided in the Product Data. The compound is supplied as a Moligand™ screening molecule strictly for research use.
General guidance for small-molecule ligands in discovery research:
Such compounds are assessed for target engagement using biochemical and biophysical readouts, then advanced to cell-based models for pathway-level confirmation.
If the verified structure contains heteroaromatic and hydrogen-bonding motifs, these may enable interactions with protein active sites or allosteric pockets; however, specific roles for nifurprazine are not established here and must not be inferred without data.
In early discovery, distinguish between primary target effects and polypharmacology by using orthogonal assays and concentration–response profiling with appropriate counterscreens (e.g., cytotoxicity, redox cycling, pan-assay interference tests).
Caveats:
No clinical, diagnostic, or therapeutic claims are made for this product.
Do not extrapolate biological function from naming conventions alone; confirm via validated assays and high-quality reference data (KD/IC50/EC50 with methods and conditions reported).
Buffer Applications
Not typically applicable. Nifurprazine is supplied as a small-molecule screening compound and is not a buffering agent.
Practical notes for assay buffers (general):
Prepare compound working solutions by diluting a DMSO (or other solvent) stock into the assay buffer while maintaining a constant vehicle percentage across controls and test wells.
Choose buffers based on biological target requirements (e.g., HEPES pH 7.4 for many enzymes; phosphate buffers avoided with metal-dependent enzymes). These are general considerations and are not specific to this compound.
Item-specific buffer capacity, pKa, or compatibility data: Not specified for this item; refer to CoA/Spec Sheet and validate experimentally within your assay conditions.
Green Alternatives
This product is a small-molecule screening compound rather than a solvent or reagent used in bulk transformations; thus, green-alternative considerations are primarily about handling and formulation rather than substituting the compound itself.
Greener handling strategies (general):
Solvent minimization: Prepare the highest practical concentration stocks (validated for stability) to reduce DMSO volume throughout HTS and follow-up assays.
Solvent selection: Where assay-compatible, consider aqueous cosolvent systems (e.g., minimal DMSO at 0.1–0.5% v/v) after verifying solubility and stability.
Waste reduction: Use multi-well plate designs and acoustic dispensing to minimize dead volume and excess stock preparation.
Energy efficiency: Store at ambient temperature when the CoA indicates stability (Product Data: room temperature), avoiding energy-intensive cold storage unless needed.
Comparison of common stock solvents (general):
DMSO: High solvency and assay compatibility; disposal as hazardous waste required.
Ethanol: Potentially lower toxicity profile than DMF; may perturb biological assays at modest percentages.
Acetonitrile: Volatile, good solvency; flammable and requires fume hood handling.
Note: There is no direct “green substitute” for the active chemical entity itself in screening contexts. Prioritize solvent/waste reduction, microscale operations, and validated room-temperature stability to lessen environmental impact.
Pharmaceutical Uses
This product is offered strictly for research use and is not intended for human or veterinary use, diagnostics, or as a drug substance/excipient.
Compendial status: No pharmacopeial (USP/EP/JP) monograph or excipient status is provided in the Product Data.
Formulation role: Not specified for this item; refer to CoA/Spec Sheet. As a screening compound, it is not positioned as a formulation excipient.
Research and development context (general):
In preclinical discovery, small molecules like this are commonly dissolved in DMSO and dosed to in vitro systems at controlled vehicle percentages. Any translation to in vivo formulation would require comprehensive ADME, safety, and stability characterization, which is outside the scope of this catalog listing and not provided.
Compliance note:
No medical or clinical claims are made. Any pharmacological or formulation development must follow institutional approvals and regulatory guidance and should not rely on catalog descriptions.
Physical Properties
Item-specific physicochemical properties were not supplied in the Product Data.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
Boiling point (BP): Not applicable/rarely used for small bioactive solids; Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
logP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for small-molecule screening solids (not item-specific):
Many drug-like heteroaromatics exhibit limited aqueous solubility and are routinely prepared as DMSO stock solutions (e.g., 10–50 mM) for assay use. Actual solubility for nifurprazine must be determined experimentally or taken from the CoA.
If the compound contains nitroaromatic or heteroaromatic motifs (as the name may suggest), expect potential light sensitivity and possible yellow to orange coloration; verify against the actual CoA/SDS before assuming.
Practical notes:
Establish working solubility by incremental solvent addition with sonication and visual inspection, then confirm concentration by UV–vis or LC–UV/LC–MS.
Record pH-dependent solubility only after confirming ionizable groups from the verified structure. Avoid making buffer stocks until ionization behavior is known.
Quality and Grades
Grade/Purity (from Product Data): Moligand™.
What Moligand™ typically denotes (general information):
A screening/ligand-discovery grade intended for target engagement studies, biochemical and cell-based assays, and medicinal chemistry triage. It prioritizes identity confirmation and assay suitability over ultra-trace impurity control required for GMP.
Lots are typically accompanied by analytical data such as LC–MS/UPLC purity and, where applicable, NMR or HRMS. For this specific item, the exact analytical figures are not provided in the Product Data; consult the CoA/Spec Sheet.
Implications for use:
Suitable for in vitro research and assay development (e.g., HTS, fragment/ligand discovery) where compound integrity and purity must be sufficient to avoid assay artifacts.
If low-UV background or residual solvents/metals are critical (e.g., chiroptical or trace-metal–sensitive assays), request the lot-specific report. Exact limits (e.g., water ppm, metal content, UV cutoff) are not specified for this item; refer to CoA/Spec Sheet.
Best practices:
Verify identity with an orthogonal method (LC–MS and 1H NMR) before scaling critical studies.
Record CoA purity and chromatographic conditions in your ELN to ensure reproducibility across campaigns and lots.
Reaction and Applications
Manufacturer application: Not specified in the Product Data beyond Moligand™ (screening ligand) and research use.
Research applications (general for screening compounds):
Biochemical assays: Evaluate target engagement by enzyme inhibition/activation, binding displacement, or thermal-shift assays.
Biophysical screens: SPR, MST, DSF, CETSA, NMR ligand-observed methods to confirm binding and estimate KD.
Cell-based assays: Phenotypic or reporter assays to observe pathway modulation, with careful control of DMSO and cytotoxicity windows.
Chemoproteomics: If reactive handles exist (to be verified from the structure), derivatize to probes for pull-down/target deconvolution.
Preparative/chemical use (only after structure verification):
If the scaffold contains modifiable positions (e.g., heteroaromatic substituents or secondary amines), it can serve as a lead for SAR, enabling installation of bioisosteres, solubilizing groups, or photoaffinity tags.
Practical considerations:
Confirm purity and identity by LC–MS before screening; minor impurities can confound hits.
Run orthogonal assays to mitigate false positives (e.g., aggregation, redox cycling, fluorescence interference). Employ detergent controls and redox quenchers as appropriate.
Maintain replicate integrity by preparing single-use aliquots to avoid freeze–thaw cycles of DMSO stocks.
Reaction Conditions
No synthetic reaction conditions are specified for this catalog item. The guidance below pertains to common operations with small-molecule screening compounds and should be adapted only after the verified structure is obtained.
Stock preparation: Typical target 10–50 mM in DMSO; warm gently (≤40 °C) and sonicate to aid dissolution; verify concentration by analytical methods.
Stability checks: Monitor by LC–MS after 24–72 h at bench-top and at storage temperature to ensure no degradation in your assay matrix.
If derivatization is planned (general): Use anhydrous solvents and inert atmosphere for moisture-sensitive couplings; amide couplings (HATU/EDC), alkylations (NaH/K2CO3), and cross-couplings (Pd catalysis) are standard, but actual conditions depend on confirmed functional groups.
Assay incubation conditions (general): Many biochemical assays run at 20–37 °C for 10–120 min; maintain constant vehicle (e.g., 0.1–1% DMSO) and include counterscreens to detect aggregation (nonionic detergents like 0.01–0.05% Tween-20) and fluorescence interference.
Note: Do not extrapolate reactivity or stability to this item without lot-specific structure and CoA. Report all conditions and analytical confirmations in your ELN.
Safety and Handling
Safety classifications were not provided in the Product Data; consult the SDS for authoritative information.
GHS classification: Not specified for this item; refer to SDS.
Signal word / pictograms / H-statements: Not specified for this item; refer to SDS.
Primary hazards: Without SDS, treat as a potentially hazardous organic research chemical. Avoid inhalation, ingestion, and skin/eye contact.
General laboratory precautions (good practice):
PPE: Lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Handle powders in a fume hood to minimize dust exposure.
Engineering controls: Use a certified fume hood and local exhaust when weighing or dissolving solids.
Hygiene: Wash hands thoroughly after handling; do not eat, drink, or smoke in work areas.
Incompatibilities and stability (general guidance):
Avoid strong oxidizers and strong reducing agents until compatibility is confirmed. Protect from excessive heat, open flames, and prolonged light exposure.
For potential nitroaromatic/heteroaromatic scaffolds, minimize exposure to strong bases/acids unless reactivity is known.
First aid overview (consult SDS/medical responder for details):
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; obtain medical advice.
Ingestion: Rinse mouth; do not induce vomiting unless directed; seek medical attention.
Waste handling:
Collect in organic hazardous waste. Do not discharge to drains. Label with full chemical identity and hazards once known from SDS.
Solvent Selection
Solubility data are not provided for this item; the following guidance reflects common practice for small-molecule screening compounds and should be validated experimentally.
Primary stock solvent: DMSO is typically preferred due to broad solubilizing power, assay compatibility at ≤1% v/v, and stability for most drug-like scaffolds.
Secondary solvents: DMF, acetonitrile, ethanol, methanol may be used depending on functional groups; confirm compatibility with your assay reagents and plastics.
Aqueous media: Prepare aqueous working solutions by diluting a DMSO or ACN stock into buffer with vigorous mixing. Use co-solvent percentages compatible with your assay (commonly 0.1–1% DMSO).
pH adjustment: Only attempt pH-driven solubilization after confirming ionizable groups from the verified structure.
Comparison (general):
DMSO vs DMF: DMSO is more widely accepted in biology assays; DMF can be harsher on plastics and cells.
DMSO vs methanol/ethanol: Alcohols may better enable lyophilization but can alter assay readouts or protein stability at modest percentages.
Practical tips:
Target an initial 10–50 mM DMSO stock; if precipitation occurs, warm gently (≤40 °C) and sonicate briefly.
Filter through 0.22 µm PTFE if particulates persist (verify no analyte loss to filter).
Quantify final concentration by LC–UV/LC–MS using an external standard or by weight-by-volume gravimetry corrected for purity from the CoA.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General reconstitution guidance for screening compounds (not item-specific):
For long-term integrity, keep the solid in its original, tightly sealed container, protected from moisture and light. If hygroscopic or light-sensitive behavior is indicated in the SDS/CoA, add desiccant and store in amber glass.
Prepare concentrated DMSO stocks (e.g., 10–50 mM) using anhydrous solvent. Mix thoroughly, then aliquot into amber vials or 96/384-well assay plates for single-use.
Store DMSO stocks at ambient or 2–8 °C if permitted by stability data; avoid repeated freeze–thaw cycles. Document storage history in your ELN.
Stability and specifications:
Item-specific shelf life, purity, water content, and stability in solution are Not specified for this item; refer to CoA/Spec Sheet. Verify by periodic LC–MS/UPLC checks.
Disposal:
Dispose of solutions and solids as organic hazardous waste in accordance with institutional and local regulations.
Structure and Identity
Brief description: Nifurprazine is listed as a small-molecule screening ligand (Moligand grade). The specific structural identifiers for this catalog item are not provided in the Product Data.
CAS: 1614-20-6 (from Product Data)
InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data lists an incomplete value.)
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.
Synonyms: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general/literature context):
Literature sources classify “nifur-” scaffolds within the broader family of nitrofuran-derived small molecules; however, the exact substituent pattern and heterocycle composition for nifurprazine should be confirmed against the certificate of analysis (CoA) for this specific lot.
2D-structure description (general guidance):
Without the SMILES/InChI, a definitive 2D feature map (ring systems, functional groups, stereochemistry) cannot be asserted. Obtain the supplier’s structural file (SDF/Molfile) or CoA to verify ring systems, heteroatoms, and any stereogenic centers for cheminformatics registration and ELN documentation.
Identity best practices:
Cross-verify CAS and structure via independent databases before screening.
Retain batch CoA and spectral data (NMR/HRMS/LC–MS) with your ELN entry to ensure unambiguous identity in SAR or screening campaigns.
Synthetic Utility
As supplied, nifurprazine is a finished small molecule intended for screening rather than a synthetic building block. Without a confirmed structure in this listing, specific reaction manifolds cannot be prescribed for this item.
General considerations for analogous small molecules (not item-specific):
If the verified structure features heteroaromatic rings and secondary/tertiary amines, typical transformations for SAR include N-acylation, N-alkylation, Suzuki/Negishi cross-couplings on aryl halides, and heteroaryl functionalizations (e.g., SNAr on activated rings). Protecting-group strategies should be selected after mapping nucleophilicity and basicity.
For nitrofuran-like motifs (if applicable per verified structure), reductions, oxime/hydrazone formations, and side-chain derivatizations may be explored carefully, balancing scaffold stability.
Workflow tips:
Begin from the authenticated structure (SMILES/SDF) and map vectors for diversification in silico (pKa/logD prediction, 3D pharmacophore overlays) before committing to synthesis.
Track each analog by LC–MS purity and confirm identity (1H/13C NMR, HRMS). Maintain consistent salt forms to avoid confounding potency by microenvironment pH effects.
Target Specificity
No target, pathway, or binding specificity information is provided in the Product Data for nifurprazine.
Primary/secondary targets: Not specified for this item; refer to CoA/Spec Sheet or internal screening results.
Selectivity panel data: Not provided.
Mechanism of action: Not provided.
Recommendations for end users:
Establish target specificity through a tiered workflow: primary biochemical assay, orthogonal biophysical confirmation (SPR/MST/DSF), selectivity panels against related enzymes/receptors, and cell-based validation with genetic controls.
Deposit and track internal reference data (KD/IC50/EC50, Hill slopes, assay conditions) to maintain traceability for this compound across projects.
Perguntas frequentes
What is Moligand??
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 1614-20-6. InChIKey XDWLRMBWIWKFNC-HNQUOIGGSA-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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