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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
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
Item-specific validated applications and recommended conditions: Not specified for this item; no in-house validated protocols are provided for this catalog entry.
General usage guidance for small-molecule ligands (not item-specific)
Prepare a 10 mM DMSO stock solution. Store in small aliquots to avoid repeated freeze–thaw of the working vial.
For cell-based assays: Dilute into prewarmed complete medium to achieve the desired final concentration with ≤0.1% DMSO v/v where possible. Include vehicle controls.
For biochemical assays: Dilute into assay buffer under mixing; verify absence of precipitation (visual/nephelometric check). Run a full dose–response with technical replicates.
Document lot number, stock concentration verification (UV or quantitative NMR where applicable), and solvent percentage in the methods section of reports/manuscripts.
Biological Roles
Item-specific biological targets/roles: Not specified for this item; refer to CoA/Spec Sheet and primary literature for KGP94.
General context (not item-specific; for research planning)
As a synthetic small-molecule ligand, KGP94 is suitable for use as a chemical probe candidate in cell-free and cell-based systems to interrogate protein function, signaling pathways, or stress responses, pending target confirmation.
Researchers should validate on-target engagement using orthogonal methods (e.g., CETSA, NanoBRET target engagement, genetic knockdown/overexpression synergy) and assess off-target profiles (broad receptor panels, kinase/covalent reactivity screens as appropriate).
ADME/PK-relevant properties (permeability, efflux, metabolic stability) are compound-specific; generate empirical data (PAMPA/Caco-2, microsomal stability) if biological interpretation depends on exposure.
Caution
No clinical or diagnostic use is intended or implied. For research use only, as stated in the Product Data.
Buffer Applications
This compound is not a buffering reagent. However, buffers are central to its use in biochemical/biophysical assays.
Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (not item-specific)
Common assay buffers: HEPES (pH 7.2–7.6), PBS (pH ~7.4), Tris (pH 7.4–8.0). Maintain ionic strength (e.g., 100–150 mM NaCl) to minimize nonspecific binding and aggregation.
DMSO carryover: Validate assay tolerance (often ≤0.1–1.0% v/v). Match DMSO % across all wells, including controls.
Additives: 0.01–0.05% nonionic detergent (Tween-20/NP-40 substitute) can mitigate colloidal aggregation; 0.1% BSA or casein may reduce adsorption to plastics—only where compatible with the readout.
Metal sensitivity: If the target is metalloenzyme-related, consider including defined metal cofactors or chelators; confirm that the compound does not precipitate under those conditions.
Practical recipe hint (example; adapt to assay): 25 mM HEPES, 150 mM NaCl, 1 mM TCEP, 0.01% Tween-20, pH 7.5; dilute DMSO stocks into buffer under mixing to final ≤0.5% DMSO.
Green Alternatives
Because this item functions primarily as a screening ligand, the main environmental considerations relate to solvent choice and assay design rather than reagent substitution.
Greener solvent strategies (general; not item-specific)
Prefer water-based buffers and minimize DMSO v/v to the lowest level consistent with solubility and assay performance.
Consider bio-derived or lower-toxicity co-solvents (e.g., glycerol, propylene glycol) where assay-compatible, or cyclodextrin inclusion complexes to enhance aqueous delivery.
Avoid halogenated waste streams; when extraction is necessary, evaluate ethyl acetate or 2-MeTHF instead of dichloromethane (for analytical sample prep).
Comparison (general)
DMSO vs PEG 400 as stock medium
DMSO: Broad solubilizer; widely assay-compatible; occupational exposure manageable; can enhance dermal transport (PPE critical).
PEG 400: Greener profile and low volatility; higher viscosity complicates pipetting; may interfere in some readouts—validate carefully.
Operational tips
Use miniaturized assay formats (384/1536-well) to reduce solvent and compound consumption.
Implement solvent recycling where feasible for wash steps; segregate organic waste for appropriate disposal.
Item-specific green metrics (E-factors, life-cycle data): Not specified for this item; refer to CoA/Spec Sheet if available.
Pharmaceutical Uses
Item-specific pharmacopeial/excipient status: Not specified for this item; refer to CoA/Spec Sheet.
General notes (not item-specific)
This product is supplied for research use only and is not formulated, certified, or labeled for human or veterinary therapeutic use.
In pharmaceutical R&D labs, small-molecule ligands of this type may serve as reference controls, tool compounds, or leads in medicinal chemistry programs, subject to further optimization and comprehensive safety profiling.
Preformulation exercises (solubility screening across pH, salt formation feasibility, solid-state characterization) can support discovery-stage evaluations but are outside the scope of the supplied research material’s intended use.
Compliance reminder
No GMP status or clinical-grade documentation is provided with Moligand-grade materials unless explicitly stated. Do not use in APIs, finished dosage forms, or clinical studies.
Physical Properties
Item-specific (from Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Physical state, color, odor: Not specified for this item; refer to CoA/Spec Sheet.
Melting point, boiling point, density, refractive index, water content: Not specified for this item; refer to CoA/Spec Sheet.
Solubility in common solvents (DMSO, MeOH, H2O, buffers): Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance (not item-specific; for planning only)
Many drug-like library ligands are solids at ambient conditions, typically formulated as concentrated DMSO stocks (e.g., 10–50 mM) and diluted into assay buffers to ≤0.5% DMSO v/v.
Aqueous solubility can vary widely; if precipitation is observed on dilution, consider co-solvent tolerance studies, slow titration, or cosolubilizers (e.g., 0.01–0.1% Tween-80) where assay-compatible.
Hygroscopicity and polymorphism are compound-dependent; verify by DSC/TGA and Karl Fischer if your workflow is sensitive to residual moisture.
Recommendation
Establish an internal solubility/precipitation profile (visual check + nephelometry) across intended media (e.g., PBS, HEPES, cell culture medium) before large-scale screening. Record exact lot data from the CoA.
Quality & Grades
Item-specific grade
Grade/Purity: Moligand™ (Aladdin). This denotes inclusion in a high-quality small-molecule/compound library intended for screening and chemical biology research.
What Moligand™ typically implies (general description; not a specification)
Focus on identity confirmation (commonly LC–MS and/or NMR) and screening-appropriate purity to support biochemical, biophysical, and phenotypic assays.
Tight control of catalog metadata (CAS/CID/linkage), packaging suitable for plate-based or vial-based screening, and batch traceability.
Not provided for this specific item
Exact purity percentage, residual solvent limits, metal content, counter-ion/solvate form, water content: Not specified for this item; refer to CoA/Spec Sheet.
Practical QC recommendations (user-side)
Verify identity against the supplied CoA by orthogonal means when results are sensitive (e.g., 1H NMR + HRMS, or LC–MS with retention index).
Establish a baseline chromatographic profile (HPLC or UPLC, UV/ELSD/MS) before long campaigns; monitor for degradation or isomerization over time.
Document lot numbers rigorously in ELNs to maintain data provenance across screens and follow-up studies.
Reaction & Applications
This product is positioned as a screening ligand rather than a synthetic reagent.
Item-specific applications from catalog: None provided beyond research use.
Research/assay applications (general; not item-specific)
Target-based screening: Use in enzyme or receptor assays to assess binding/functional modulation (e.g., inhibition/activation) with appropriate positive/negative controls and counter-screens.
Phenotypic assays: Evaluate cellular responses; implement orthogonal assays to deconvolute target engagement and off-target effects.
Chemoproteomics-ready workflows: If functionalizable, derivatization for affinity capture may be pursued by users; validate that modifications preserve activity.
Practical guidance
Confirm compound integrity before screening (fresh DMSO aliquots, minimal freeze–thaw).
Establish assay solvent tolerance (DMSO %), time-dependence, and redox reactivity (e.g., with thiols) to avoid artifacts.
Use aggregate-disruption controls (e.g., low % detergent, dynamic light scattering) to detect colloidal aggregation.
Not applicable
Named organic reactions or catalyst roles are typically not applicable to this screening ligand; consult Synthetic Utility only if planning to derivatize the scaffold.
Reaction Conditions
Classical organic reaction conditions are not typically applicable, as this product is supplied for use as a screening ligand rather than as a reagent.
Item-specific reaction/catalysis data: Not specified for this item; refer to CoA/Spec Sheet.
General assay-condition guidance (not item-specific)
Stock preparation: Dissolve at 10–50 mM in anhydrous DMSO. Vortex and, if necessary, briefly sonicate. Filter (0.22 µm PTFE) for biophysical assays sensitive to particulates.
Working concentrations: Common ranges in biochemical assays are 0.1–50 µM, with precise values determined by potency/solubility. Include full concentration–response curves with ≥10 points for robust IC50/EC50 estimation.
Temperature/time: Conduct biochemical assays at 20–25°C or 37°C as appropriate; allow adequate preincubation (5–30 min) for equilibration, monitoring for time-dependent effects.
Controls: Use vehicle controls (matched DMSO%), positive controls (if available), and orthogonal/counter-screens to detect assay interference (redox cycling, fluorescence quenching, aggregation).
Reporting
Clearly distinguish nominal vs. free concentrations, and document solvent %, temperature, and plate format to ensure reproducibility.
Safety & Handling
Item-specific hazard data
GHS classification: Not specified for this item; refer to SDS.
Signal word, hazard (H) statements, precaution (P) statements, pictograms: Not specified for this item; refer to SDS.
General laboratory handling (not item-specific; prudent practices)
Treat as a research chemical of unknown toxicity. Avoid inhalation, ingestion, and skin/eye contact. Use in a chemical fume hood.
Personal protective equipment: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Change gloves frequently when handling DMSO solutions due to enhanced dermal transport potential.
Incompatibilities are structure-dependent; as a precaution, keep away from strong oxidizers and strong acids/bases until compatibility is confirmed.
Spills: Absorb with inert material, avoid aerosolization, and collect as hazardous chemical waste.
First-aid overview (consult SDS for authoritative guidance)
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention.
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Storage from Product Data
Storage conditions: Room temperature. Keep container tightly closed, dry, and protected from light. Segregate from foodstuffs and incompatible materials. Always defer to the product’s SDS and CoA for lot-specific precautions.
Solvent Selection
Item-specific solubility data: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule library ligands (not item-specific)
Primary solvent for stocks: DMSO, owing to broad solubilizing power and assay compatibility up to 0.1–1.0% v/v in many systems.
Alternative co-solvents: DMF or ethanol for initial dissolution; for aqueous delivery, titrate stock into buffer under vortexing and brief sonication if needed.
Buffer considerations: Use HEPES, PBS, or Tris with matched ionic strength and pH compatible with the biological assay. Include 0.01–0.05% non-ionic surfactant if nonspecific adhesion or precipitation is observed (assay-permitting).
Practical tips
Perform a serial dilution solubility check at intended assay temperature. Record cloud points and any Tyndall scattering.
Pre-wet plastic labware with buffer or add small amounts of carrier protein (e.g., 0.1% BSA) in biophysical assays to reduce adsorption—only where method-appropriate.
Comparison (general)
DMSO vs ethanol: DMSO offers higher solubility for polar/apolar hybrids; ethanol may be preferred for live-cell contexts at ≤0.1% v/v to reduce solvent stress. Validate solvent tolerance for each assay.
Storage & Reconstitution
Item-specific storage (from Product Data)
Storage conditions: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance/form: Not specified for this item; refer to CoA/Spec Sheet.
General best practices (not item-specific)
Store tightly closed in a dry, inert environment and protect from light. If long-term storage is planned, consider desiccation and inert-gas backfill.
Once dissolved, keep DMSO or solvent stocks in amber vials at 2–8°C or −20°C as appropriate; avoid moisture ingress. Minimize freeze–thaw cycles by aliquoting single-use portions.
Inspect periodically for discoloration, precipitation, or LC–MS profile changes before critical experiments.
Reconstitution guidance
Solvent: DMSO is typically preferred for initial dissolution; alternative solvents (DMF, ethanol) may be used if compatible with downstream assays.
Target stock concentration: Commonly 10–50 mM; adjust to solubility and assay needs. Mix thoroughly and, if necessary, warm gently to room temperature and vortex/sonicate briefly.
Post-reconstitution stability: Establish an internal stability profile (short-term bench, refrigerated, frozen) by LC–MS/HPLC; do not rely on visual inspection alone.
Research use note
For research use only. Not for human or veterinary use.
Structure & Identity
Concise identity summary for a small-molecule screening ligand supplied under Aladdin’s Moligand grade.
Item-specific (from Product Data)
SKU: K611333 (Product: KGP94)
CAS: 1131456-28-4
PubChem CID: 52944285
InChIKey: 453680 (note: appears truncated/non-standard; refer to CoA/Spec Sheet for full identifier)
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 features
Item-specific structural details (ring systems, heteroatoms, stereochemistry): Not specified for this item; refer to CoA/Spec Sheet.
General/literature context (not item-specific)
KGP94 is cited in the chemical-probe literature as a small-molecule ligand used in discovery research. Without a provided structure, no definitive functional-group description can be offered here. For unambiguous identity matching across databases, use the CAS and CID above and verify against the current batch CoA.
Practical note
For cheminformatics workflows (substructure, PAINS, or property filters), retrieve the complete structure (SMILES/InChI) from the CoA or trusted databases using CAS 1131456-28-4, then document versioning in ELNs to maintain traceability.
Synthetic Utility
This catalog item is offered as a screening ligand and is not primarily intended as a synthetic building block.
Item-specific functional groups/reactivity: Not specified for this item; refer to CoA/Spec Sheet and structure if derivatization is planned.
General considerations for derivatization (not item-specific)
If the scaffold contains amenable handles (e.g., aryl halide, aniline, carboxylate, heteroaryl positions), users may adapt it for SAR by standard transformations (cross-couplings, amide couplings, N-alkylations), provided such groups are present in the actual structure confirmed via CoA.
For probe development, installation of reporter tags (biotin, alkyne/azide for click chemistry, fluorophores) is feasible when linkable positions exist that preserve activity; conduct positional scanning to identify tolerated vectors.
Practical guidance
Establish a reliable synthetic route only after the exact structure is confirmed. Benchmark purity and potency before and after modifications to ensure the chemical matter remains on-target.
Target Specificity
Item-specific target, selectivity profile, and binding constants: Not specified for this item; refer to CoA/Spec Sheet and peer-reviewed literature for KGP94 if applicable to your study.
Guidance
Prior to relying on target assignments, verify with at least two orthogonal methods (e.g., biochemical assay + CETSA/NanoBRET or SPR/ITC) and assess off-target activity using a suitable panel for the target class.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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