등급 & 순도Moligand™?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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
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 item-specific tested applications or recommended protocols are provided for this SKU.
General workflow for using small-molecule library members in screening assays (for guidance only):
Stock preparation: Dissolve compound in anhydrous DMSO to 10–50 mM. Vortex and sonicate if needed. Verify concentration by UV or qNMR if the extinction coefficient is known.
Plate handling: Dispense by acoustic or pin tools into assay plates to achieve desired final concentrations while maintaining constant DMSO (0.1–0.5% v/v typical).
Controls: Include vehicle-only, positive control (known modulator), and negative control wells. Add counterscreens for assay interference.
Incubation: Pre-incubate compound with target for 10–30 min unless kinetics indicate otherwise.
Readout: Follow validated detection method (fluorescence, luminescence, absorbance, radiometric, or label-free). Confirm hits in dose–response with independent sample/lot.
Data QC: Monitor Z′-factor, signal window, and plate uniformity; flag outliers and edge effects.
Item-specific dilutions, positive controls, and platform recommendations: Not specified for this item; refer to CoA/Spec Sheet and internal SOPs.
Biological Roles
Item-specific biological target(s) and mechanism are not provided in this listing.
General context for small-molecule library members:
Such compounds are used as chemical tools to interrogate protein function, modulate biochemical pathways, or serve as starting points for SAR optimization.
Depending on structure, molecules may act as orthosteric/allosteric ligands, enzyme inhibitors/activators, or binders for protein–protein interaction surfaces.
Biophysical engagement can be evaluated with thermal shift assays (DSF), surface plasmon resonance (SPR), microscale thermophoresis (MST), and isothermal titration calorimetry (ITC).
Assay design considerations (general):
Control for promiscuous behaviors such as colloidal aggregation (use low compound concentration, include mild detergent, confirm with dynamic light scattering where warranted).
For cellular assays, assess permeability and efflux liability (e.g., by PAMPA or Caco-2) and basic cytotoxicity at top concentrations.
Important note:
No therapeutic or physiological claims are made for this product. Any biological role or target assignment must be established by the user through primary literature review and in-house validation for the specific lot and experimental system.
Buffer Applications
This product is not a buffering agent. However, successful biological assays with small-molecule ligands depend on appropriate buffer systems and co-solvent control.
General guidance (literature/practice):
Enzyme/biochemical assays: Use HEPES (pH 7.4–7.8), Tris (pH 7.5–8.0), or phosphate (pH 6.5–7.5) depending on target requirements; include 0.01–0.05% non-ionic detergent (e.g., Tween-20) to mitigate aggregation if compatible.
Metal-dependent enzymes: Include required cofactors and chelator controls (e.g., minimal EDTA) after verifying compound’s chelation propensity.
DMSO carryover: Keep final DMSO ≤0.5% v/v when possible; maintain constant DMSO across all wells including controls.
Solubility aids: 1–2% BSA can reduce nonspecific adsorption for hydrophobic compounds in binding assays.
Preparation tips:
Prepare 10–50 mM DMSO stocks of the compound, then dilute into buffer with vigorous mixing to avoid precipitation. If cloudiness appears, increase buffer ionic strength slightly or raise temperature to 25–30 °C and re-mix.
Filter buffers (0.22 µm) and degas for biophysical assays (SPR, ITC, MST) to reduce noise.
Item-specific buffer recommendations: Not specified for this item; refer to CoA/Spec Sheet and optimize empirically for your target.
Green Alternatives
Greener practice focuses on solvent and process choices for handling small-molecule library compounds rather than altering the compound itself.
Prefer greener solvents where feasible:
Replace DMF/NMP with dimethyl carbonate (DMC), propylene carbonate, or Cyrene for dissolution or processing if compatible with the assay.
Favor ethanol or water–ethanol mixtures over acetonitrile or methanol when assay tolerance permits.
Minimize DMSO burden:
Use the lowest effective final DMSO percentage (often 0.1–0.5% v/v) to reduce environmental load and assay artifacts.
Reduce waste:
Adopt miniaturized assay formats (384/1536-well) and acoustic dispensing to cut solvent consumption.
Energy and packaging:
Store solids at ambient temperature per product guidance; transport and store solutions in reusable, amber vials to limit cold-chain and light exposure when not necessary.
Illustrative comparison (general):
DMSO vs. Ethanol: DMSO offers broader solubility but is harder to remove and has higher E-factor in disposal; ethanol is renewable and lower-tox but narrower in solubilization.
Acetonitrile vs. Water-rich mobile phases: Where LC sensitivity allows, increase aqueous content or consider ethanol as organic modifier for greener analytics.
Caveat: Ensure compound stability and assay performance are validated when substituting solvents; prioritize data integrity over greenness where trade-offs exist.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation use is provided for this item. It is sold strictly for research use as part of a small-molecule/compound library.
General remarks for users working in pre-formulation or discovery:
If the compound advances as a tool compound, early developability screening (solubility, permeability, metabolic stability, chemical stability in simulated gastric/intestinal fluids) may be conducted, but such studies are outside the scope of this catalog listing.
Any use in human or veterinary applications is not permitted. Do not incorporate into clinical or diagnostic products.
Documentation:
Regulatory and pharmacopoeial monographs: Not applicable/not specified for this item; refer to CoA/Spec Sheet.
Residual solvent and impurity profiles required for cGMP uses are not provided for Moligand™ research-grade materials.
If formulation-like handling is needed for in vivo research models (general guidance only, non-clinical):
Establish solubility in biocompatible vehicles (e.g., PEG400/saline, Captisol, or lipid-based systems) strictly under institutional approvals. Verify stability and sterility by internal SOPs. This guidance is generic and does not imply suitability.
Bottom line: This product is intended for research and laboratory use only.
Physical Properties
Item-specific physicochemical specifications are not provided in this listing.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet. (If needed, determine by DSC or capillary MP and thermogravimetry.)
Density/refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet. General guidance: small-molecule library members are often formulated as DMSO stocks; evaluate solubility in DMSO, DMF, ethanol, and aqueous buffer with co-solvent.
LogP/logD, pKa, PSA: Not specified for this item; refer to CoA/Spec Sheet. (These may be estimated from literature or computational tools for method development.)
Hygroscopicity/photostability: Not specified for this item; refer to CoA/Spec Sheet. Handle in low humidity and protect from light until verified.
General characterization guidance (literature/general):
Record solubility curves versus co-solvent fraction (DMSO, MeOH, acetonitrile) at room temperature.
If the compound is ionizable, determine pKa by potentiometric titration or UV–Vis spectrophotometric methods to inform buffer selection.
For analytical methods, begin with reverse-phase LC (C18) using water/acetonitrile + 0.1% formic acid; adjust gradient based on retention and UV profile.
Where crystal form or polymorphism impacts performance, employ PXRD and DSC to document solid state.
Quality and Grades
Grade/Purity: Moligand™ (as provided). Moligand denotes a library/screening-grade small-molecule ligand designed for discovery workflows (e.g., target screening, probe development). It typically emphasizes identity confirmation and chromatographic purity suitable for biochemical and cell-based assays, while avoiding extraneous stabilizers when possible. Exact purity metrics, stabilizers, residual solvents, metal content, and UV cutoffs are lot-dependent and not stated here.
Item-specific quality attributes:
Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
Residual solvents/volatile content: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ implies (general guidance):
Emphasis on screening utility: batch-to-batch traceability, barcoding, and documentation to support HTS, fragment screening, or focused-library assays.
Analytical package typically includes HPLC/UPLC purity and mass confirmation (consult CoA). Where applicable, water content (KF) and salt/form (free base vs. salt) may be reported on the CoA.
Recommendations for users:
For quantitative pharmacology or ADME assays, verify purity and counterions for your lot. Reassess purity after prolonged storage or solution handling (potential degradation, evaporation, or hydrate formation).
If low-UV absorbance or LC-MS compatibility is critical, review UV/Vis spectra and ionization behavior (ESI+/–) from the CoA or perform in-house verification.
Reaction and Applications
This SKU is positioned as a Moligand™ small-molecule library member; its primary use is as a research tool compound rather than as a synthetic reagent.
Typical applications in discovery research (general):
Biochemical and cell-based screening to identify hits against molecular targets.
Chemical probe development and preliminary SAR by testing analogs or related scaffolds.
Orthogonal method development (thermal shift/DSF, SPR, MST, ITC) to characterize binding under varied buffer and co-solvent conditions.
Positive/negative control benchmarking within focused panels when literature activity is known (verify against primary sources).
Assay integration tips (general):
Prepare concentrated DMSO stocks (10–50 mM) and perform serial dilutions to maintain constant final DMSO across wells.
Include counterscreens for assay interference (aggregation, redox cycling, autofluorescence). Use detergent (e.g., 0.01–0.05% Tween-20) in enzyme assays when appropriate.
Validate hits with orthogonal readouts and dose–response curves; confirm by LC–MS to exclude decomposition.
If used in synthesis (less typical for library items):
Without structural data, no specific reactivity guidance can be given. If cheminformatics indicates functional handles (e.g., amide, aryl halide), standard coupling or diversification reactions may be explored after consulting literature.
Manufacturer Applications: Not specified for this item; refer to CoA/Spec Sheet.
Reaction Conditions
Specific reaction conditions relevant to this compound are not provided and cannot be inferred without structural information.
If employing the compound in chemical reactions (general guidance):
Solvent: Start with dry acetonitrile, DMF, DCM, THF, or toluene depending on solubility and functional groups; confirm stability via test reactions.
Temperature: Explore 0–80 °C for most polar/aprotic or aromatic substitutions; avoid extremes until thermal behavior is known (assess by DSC/TGA).
Catalysts/bases/acids: Choose based on identified functional groups (e.g., Pd for cross-coupling if aryl halide present; organic bases like DIPEA/TEA for amide couplings). Verify compatibility on micro-scale.
Reaction time: Screen 0.5–16 h with in-process monitoring (TLC/LC–MS). Quench thoughtfully to avoid decomposition.
Assay-related “reaction” contexts (biochemical):
Equilibration: Allow adequate pre-incubation (10–30 min) with targets to reach binding equilibrium unless kinetics dictate otherwise.
DMSO final concentration: Keep constant across conditions; confirm that the buffer composition does not precipitate the compound upon mixing.
Item-specific conditions, yields, or named reactions: Not specified for this item; refer to CoA/Spec Sheet and literature associated with the CAS/CID if needed.
Safety and Handling
Safety details specific to this SKU are not provided in the product data. Treat as a research chemical of unknown toxicity.
GHS classification, pictograms, hazard and precautionary statements: Not specified for this item; refer to SDS.
Signal word: Not specified for this item; refer to SDS.
General laboratory precautions (best practice):
Use in a chemical fume hood. Wear appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust or aerosols and contact with skin/eyes.
Storage incompatibilities: Until compatibility is known, segregate from strong oxidizers, strong acids/bases, and reducing agents. Avoid sources of ignition if volatility is unknown.
First aid (overview; defer to SDS): If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse cautiously with water for several minutes; if swallowed—rinse mouth and seek medical advice. Provide SDS to healthcare personnel.
Spill response: Contain with inert absorbent, avoid dust formation, collect in sealed container for disposal per institutional and local regulations.
Waste: Dispose as organic chemical waste; do not release to drains.
Special risks: If supplied as a dry solid with aromatic/heteroaromatic features (common in libraries), dust control and light protection may be prudent; verify any air/moisture sensitivity before opening. Always defer to the SDS for authoritative hazard information.
Solvent Selection
Because compound-specific solubility and ionization are not provided, begin with a conservative solvent-screening approach suitable for small-molecule libraries.
Primary stock solvent (general best practice):
DMSO (anhydrous) at 10–50 mM is typical for HTS and biochemical assays due to broad solubilizing power and assay compatibility at ≤0.5% v/v final.
Secondary options when DMSO is unsuitable:
DMF or NMP for challenging hydrophobic solids (verify assay tolerance).
Ethanol or methanol for better volatility and ease of removal (mind cytotoxicity in cell assays; keep ≤0.5–1% v/v).
Aqueous buffers with co-solvent (5–20% DMSO or MeOH) if compound is sufficiently polar/ionizable.
Miscibility and compatibility (general):
DMSO is miscible with water and most organics; take care with moisture uptake and freezing behavior.
Avoid strong acids/bases unless the compound’s stability profile is known; many heteroaromatics hydrolyze under harsh conditions.
Small comparison (general):
DMSO: maximal solubility, low volatility; potential assay interference at high %.
Ethanol: greener, volatile, good for quick evaporation; narrower solubility window.
Acetonitrile: LC-friendly, moderate solubility; often acceptable up to 5% in enzyme assays.
Practical tips:
Determine kinetic vs. equilibrium solubility; use sonication and gentle heating (≤40 °C) as needed.
Filter 0.2 µm before biophysical assays to prevent particulates. Confirm concentration by UV (if chromophore) or qNMR.
Storage and Reconstitution
Storage conditions (as provided): Room temperature. Store the unopened solid in a tightly closed container, desiccated and protected from light until use.
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 guidance for library compounds):
Prepare concentrated stocks in anhydrous DMSO (e.g., 10–50 mM). Mix thoroughly (vortex/sonicate) and verify complete dissolution visually. If needed, warm gently to 25–40 °C.
Filter 0.2 µm for sensitive biophysical assays to remove particulates.
Working solutions: Dilute DMSO stocks into assay buffer while maintaining constant final DMSO across samples to prevent precipitation.
Solution storage (general best practice):
Aliquot DMSO stocks into amber vials or PCR strip-tubes to minimize headspace and freeze–thaw cycles. Store at −20 °C to slow degradation; thaw at room temperature, mix, and use promptly. Track cumulative thaw cycles.
Inspect solutions periodically for precipitation, discoloration, or LC–MS evidence of degradation; discard if compromised.
Notes and disclaimers:
Item-specific stability, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet and SDS.
For long-term projects, re-confirm purity by LC–MS/HPLC after storage. Research use only.
Structure and Identity
Short description: J-113397 (SKU: J611215) is supplied as a Moligand-grade small-molecule library member intended for research screening and probe development.
CAS: 256640-45-6 (as provided)
PubChem CID: 5311194 (as provided)
InChIKey: 214619 (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.
Synonyms/Tradenames: J-113397 (catalog name); additional synonyms may exist in literature (not item-specific).
Structural features (general statement):
The precise 2D structure and functional groups are not disclosed in this entry. For structural depiction (rings, heteroatoms, stereocenters), consult the Certificate of Analysis (CoA), SDS, or primary literature associated with the provided CAS/CID.
Notes on identity confirmation (general best practices):
Verify identity via orthogonal methods when required for regulated workflows: e.g., LC–MS (exact mass/fragmentation), 1H/13C NMR (solvent selection guided by solubility), and HPLC/UPLC purity profiling.
Cross-reference public databases by CAS and CID to retrieve literature structure and calculated descriptors, then reconcile against CoA.
For screening collections, barcode/lot traceability and CoA lot-specific identity confirmation are recommended prior to hit-to-lead campaigns.
Synthetic Utility
As supplied, J-113397 is positioned as a screening library ligand rather than a general-purpose building block or reagent. Without disclosed structure or functional handles, specific synthetic applications cannot be prescribed.
General considerations if synthetic derivatization is contemplated (literature/practice):
Confirm exact structure, salt form, and functional groups via CoA and spectroscopic analysis before planning transformations.
If aryl halides or boron/boronic esters are present, diversification by cross-coupling (Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira) may be feasible.
If amide/amine/alcohol functionalities exist, consider acylation, carbamate/urea formation, or carbonate installation for SAR expansion.
Maintain an analytical baseline (LC–MS, 1H/13C NMR) of the parent prior to modifications; use small-scale reactions (≤10 mg) initially to conserve material.
Caveat:
Do not assume reactivity or stability. Some screening compounds can be redox-active, photosensitive, or base/acid labile. Run compatibility tests with bases (e.g., DIPEA), acids (TFA), and common coupling reagents (HATU, EDCI) on micro-scale before committing.
Item-specific synthetic guidance: Not specified for this item; refer to CoA/Spec Sheet and primary literature on the compound’s CAS/CID if publicly available.
Target Specificity
Target, mode of action, and selectivity profile are not provided for this SKU.
Known/validated target(s): Not specified for this item; refer to CoA/Spec Sheet and primary literature.
Off-targets/counterscreens: Not specified for this item.
Species selectivity: Not specified for this item.
General guidance for establishing specificity (for users):
Use a panel approach (biochemical or cellular) to assess target engagement relative to homologs and key off-target families (e.g., kinases, GPCRs, ion channels, transporters) as applicable.
Employ orthogonal biophysical binding assays (SPR, MST, ITC) and activity assays to confirm mechanism.
Generate concentration–response curves and compute potency parameters (IC50/EC50/Kd) under clearly defined assay conditions; confirm reproducibility across lots.
Note: No claims of biological activity or selectivity are made in this catalog entry.
자주 묻는 질문
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 256640-45-6. InChIKey MBGVUMXBUGIIBQ-LEWJYISDSA-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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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.
