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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
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.
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
Peso molecular
586.700 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
11
Exact Mass
586.225 Da
Monoisotopic Mass
586.225 Da
Topological Polar Surface Area
125.000 Ų
Heavy Atom Count
42
Formal Charge
0
Complexity
986.000
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
Calculadoras de soluciones
Molarity Calculator
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Dilution Calculator
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Reconstitution Calculator
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Application Protocols
No validated, item-specific protocols are provided in the Product Data. The following general templates are offered for small-molecule screening compounds; adjust to your assay and institutional SOPs.
Preparing stock solutions (general)
Dissolve compound to 10–50 mM in anhydrous DMSO (if soluble). Vortex/sonicate briefly. Filter through 0.2 µm PTFE if particulates persist. Record exact concentration gravimetrically or by UV when possible.
Prepare a 10-point half-log dilution series from 50 µM top concentration (final). Include vehicle-only controls and a known positive control.
Incubate per assay requirements; readout by fluorescence/absorbance/luminescence as applicable. Confirm hits in independent runs and with orthogonal methods.
Cell-based assay considerations (general)
Keep DMSO ≤0.1–0.5% v/v unless cell line tolerates higher. Pre-screen for cytotoxicity at the intended exposure time.
Use low-binding plates for hydrophobic compounds; consider 0.01–0.05% nonionic surfactant to reduce adsorption when compatible with the assay.
Note: These are generalized research-use procedures; consult your assay SOP and SDS. No item-specific validated conditions are claimed.
Biological Roles
Item-specific biological function/targets: Not specified for this item; no target annotations or mechanistic data are provided in the Product Data.
General considerations for screening compounds (non-clinical, research use only)
Treat as a putative ligand until validated in orthogonal assays. Apparent activity may arise from assay interference (fluorescence, redox cycling, colloidal aggregation) rather than target engagement.
Use orthogonal biophysical methods (e.g., SPR, MST, DSF, NMR ligand-observed techniques) to confirm binding. Include counterscreens to exclude frequent hitters (PAINS) and nonspecific effects (detergent-sensitive activity).
In cell-based assays, confirm cytotoxicity windows (e.g., CellTiter-Glo, resazurin) and assess permeability/efflux surrogate readouts where relevant.
If a target becomes associated later, consider basic selectivity panels and species cross-reactivity tests appropriate to the target class (enzymes, GPCRs, kinases, ion channels), staying within research-only scope.
Data management
Record complete metadata: cell line/organism, passage number, media composition, vehicle % v/v, incubation time, plate map, and well position to facilitate reproducibility and artifact analysis.
Buffer Applications
This product is not a buffer reagent, and no acid/base characteristics are provided. Buffer preparation guidance is therefore not directly applicable.
Practical note for assay buffers (general)
When dosing from DMSO stocks, maintain a consistent vehicle percentage across wells (common ranges 0.1–1% v/v) and include vehicle controls.
If compound ionization later proves important, adjust buffer pH relative to pKa (once known) to control solubility and target engagement, and verify stability over assay time.
Use low-binding plastics and include 0.01–0.05% nonionic surfactant (e.g., Tween-20 or Pluronic F-127) to minimize adsorption and aggregation where appropriate.
Green Alternatives
Without a defined structure or process use, green chemistry considerations center on solvent choices for stock preparation and assay dilution.
Greener solvent choices for stock/dilution (general guidance)
Prefer ethanol or isopropanol over methanol where assay-compatible (lower toxicity; similar polarity). Validate solubility and assay tolerance.
Consider propylene carbonate or glycerol derivatives (e.g., PEG-400) for high-solubility needs when evaporation control is critical; assess assay background and viscosity impacts.
Maintain minimum effective DMSO levels (e.g., 0.1–0.5% v/v in wells) while ensuring complete solubilization.
Operational green practices
Use miniaturized assay formats (1536/384-well) to reduce solvent consumption.
Implement solvent recovery (where feasible) and segregated waste streams to facilitate recycling.
Store concentrated master stocks to minimize repeat dissolutions; prepare on-demand aliquots to reduce waste.
Illustrative comparison (general)
Solvent | Relative greenness (literature) | Notes
-|-|-
Ethanol | Favorable | Renewable routes available; good assay compatibility.
Isopropanol | Favorable | Widely available; moderate toxicity.
DMSO | Neutral | Excellent solvency; low volatility; watch for assay effects.
Methanol | Less favorable | Higher toxicity; good solvency; fast evaporation.
No pharmaceutical or excipient uses are specified for this item. This product is supplied strictly for research use only and is not intended for human or veterinary use, diagnostic procedures, or as a drug substance/excipient.
Research discovery context (general)
Compounds in screening libraries can serve as starting points (hits) for medicinal chemistry programs. If activity is confirmed, further optimization addresses potency, selectivity, ADME, and safety profiles through iterative SAR—activities outside the scope of this catalog listing.
Do not reference pharmacopoeial monographs or GMP suitability without explicit documentation; none is provided for this item.
Handling in pre-formulation studies (if pursued under research use)
Early assessments may include solubility/permeability screens, microsomal stability, and protein binding using research-grade materials, with appropriate disclaimers and controls.
Physical Properties
Item-specific physicochemical specifications are not available in the Product Data. Do not assume values for experimental planning; obtain them from the CoA or measure experimentally on receipt.
Item-specific properties (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 specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Water/solvent solubility: Not specified for this item; refer to CoA/Spec Sheet.
logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance (general chemistry)
For small-molecule library members of unknown structure, a tiered solubility screen is recommended: DMSO → MeOH → ACN → EtOH → buffered aqueous with 1–5% DMSO or 0.1–1% nonionic surfactant (literature general practice).
Assess solubility gravimetrically or by UV–vis/HPLC area vs. standards; verify no aggregation by DLS if used in biophysical assays (literature guidance).
If the compound is a salt/hydrate, apparent mp may be broad; confirm water content by Karl Fischer and counterion by IC (general QC practice).
Stability considerations (general)
Absent specific data, protect from light, heat, and moisture. Avoid prolonged exposure to strong acids/bases and oxidants. Conduct small-scale stability checks in intended assay media (literature practice).
Quality and Grades
Item-specific quality information (Product Data)
Grade/Purity: Moligand™ (supplier designation)
Purity percentage, stabilizers, metal limits, residual solvents, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ implies (general explanation)
Moligand™ designations typically refer to compounds intended for ligand discovery, screening, and probe development workflows. Such items are commonly supplied as discrete small molecules for HTS, virtual-screen triage, or structure–activity relationship (SAR) elaboration.
For screening-grade materials, vendors usually provide a CoA including identity confirmation (e.g., LC–MS), nominal purity by HPLC/UPLC, and details on salt form. Verify these on receipt.
Practical quality guidance (general, for this item)
Confirm lot-specific purity and chromatographic homogeneity by orthogonal methods (HPLC with two stationary phases if possible). If UV-active, check for low UV background in intended assay window.
If used in biophysical assays (SPR, MST, DSF), evaluate aggregators and fluorescence interference using detergent controls and red-shifted reporters (literature best practice).
If metal sensitivity is expected in downstream assays, screen for trace metal contaminants by ICP–MS; no item-specific limits are provided.
Document salt/solvate content and water content (KF) to enable accurate molarity calculations in screening campaigns.
Reaction and Applications
Item-specific manufacturer applications: None provided beyond category listing. No reaction-specific roles are specified for this item.
Likely application domain (general)
As a Moligand™ small-molecule library member, Nag 26 is most appropriately used in ligand discovery workflows: high-throughput screening (HTS), hit validation, biophysical binding assays (SPR, MST, DSF), cell-based reporter assays, and early SAR exploration (general use-case for screening compounds).
If used as a chemical tool (general guidance)
Validate identity/purity via LC–MS and NMR before screening.
Establish dose–response curves across ≥8–10 half-log dilutions; cap DMSO at a level tolerated by the assay (commonly 0.1–1% v/v; consult assay SOPs).
Control for assay interference: intrinsic fluorescence/absorbance, redox activity, metal chelation, and aggregation (include detergent, counter-screens).
If used as a synthetic intermediate (only if a structure becomes available)
Map functional handles (halides, carbonyls, amines, etc.) to standard transformations (SNAr/SN2, amide couplings, cross-couplings, reductions/oxidations) to prepare analogs for SAR.
Documentation
Record exact lot/plate position, solvent, concentration, and dilution scheme. Archive raw data with compound identifiers to support reproducibility and downstream SAR.
Reaction Conditions
No item-specific reaction conditions are provided. If Nag 26 is later used as a synthetic substrate or intermediate, conditions will depend entirely on its functional groups. General literature guidance for common diversification steps is provided below for planning purposes only.
Cross-coupling (literature/general)
Suzuki–Miyaura: Pd(PPh3)4 or Pd(dppf)Cl2, base (K2CO3, K3PO4), dioxane/H2O or toluene/H2O, 60–100°C, 2–16 h.
Buchwald–Hartwig: Pd2(dba)3 or Pd(OAc)2 with dialkylbiaryl phosphine ligands, NaOtBu/K3PO4, toluene/dioxane, 80–110°C.
Amide coupling (literature/general)
HATU/HOAt or EDCI/HOBt/DIEA in DMF/DCM, 0–25°C, 1–12 h; or CDI in THF for hindered systems. Monitor for epimerization when stereocenters are present.
Reductive amination (literature/general)
Carbonyl + amine, NaBH3CN or BH3·THF, MeOH/THF, pH 5–6 (AcOH), 0–25°C, 1–6 h.
Alkyl halides with bases (K2CO3, Cs2CO3) in ACN/DMF; acyl chlorides/anhydrides with base in DCM/THF at 0–25°C.
These are illustrative only; ensure compatibility with the actual functional groups and conduct small-scale trials with appropriate controls.
Safety and Handling
Hazard classification and pictograms are not provided in the Product Data. Treat as a laboratory chemical of unknown hazard and consult the official SDS for authoritative safety information.
Item-specific hazard data (Product 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 (general guidance)
Use PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Work in a fume hood to avoid inhalation exposure, especially during weighing or solvent handling.
Avoid contact with skin/eyes; prevent ingestion or inhalation of dusts/aerosols. Wash thoroughly after handling.
For potential organics, keep away from strong oxidizers and ignition sources. Avoid mixing with strong acids/bases unless compatibility is known.
First-aid overview (general)
Skin/eye contact: rinse with water for ≥15 minutes; remove contaminated clothing. Inhalation: move to fresh air. Ingestion: rinse mouth; do not induce vomiting. Seek medical attention; provide SDS to responders.
Spill and waste (general)
Contain small spills with inert absorbent; collect in labeled organic waste. Dispose of in accordance with institutional and local regulations. Decontaminate surfaces with appropriate solvent/detergent.
Peroxide formation/pressurization
No ether/peroxide-former functionality is known for this item; without structure, assume none but verify upon receipt (general caution).
Solvent Selection
Given the absence of structural data, select solvents using a pragmatic screening approach suitable for small-molecule library compounds.
Item-specific solubility: Not specified for this item; refer to CoA/Spec Sheet.
General solvent strategy (literature/general practice)
Primary stock solvent: DMSO (high solvating power, assay compatibility up to ~0.5–2% v/v in many biochemical assays).
Alternatives for limited solubility or assay constraints: MeOH, ACN, EtOH, or mixed co-solvent systems (e.g., DMSO:water 1:1) with attention to assay tolerance.
For basic or acidic compounds (if later identified), consider pH-adjusted aqueous buffers with ≤10–20% water-miscible organic cosolvent.
Decision aids
If logP is later found to be high: favor DMSO, ACN, or co-solvent with wetting agent (0.01–0.1% Tween-20) for plate uniformity.
If ionizable: use salt formation or pH adjustment near ±1 pH unit of pKa to enhance solubility; confirm chemical stability at that pH.
Comparative notes (general)
DMSO vs MeOH: DMSO often yields higher solubility; MeOH evaporates faster, which can change well concentrations—seal plates promptly.
ACN offers low viscosity and UV transparency; monitor for protein denaturation in biochemical assays.
Practical tips
Target 10–50 mM DMSO stocks when solubility allows; filter (0.2 µm PTFE) if needed. Verify absence of precipitate upon dilution into assay media.
Storage and Reconstitution
Item-specific storage/shipping (Product Data)
Storage conditions: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Physical form
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution (general guidance; not item-specific)
If supplied as a solid: Equilibrate to room temperature in a desiccator before opening. Dissolve in anhydrous DMSO or another suitable solvent to prepare a concentrated stock (e.g., 10–50 mM if solubility permits). Record exact concentration.
If supplied as a solution: Verify solvent, concentration, and any stabilizers on the label/CoA. Mix gently before use; avoid introducing moisture.
Aliquoting and stability (general)
Prepare single-use aliquots to minimize freeze–thaw and adsorption losses. Protect from light and moisture. For DMSO stocks, many labs store at −20°C to −30°C in sealed containers; assess stability empirically and follow your institutional practices.
For room-temperature storage as indicated, keep container tightly closed, in a dry place, within the stated shelf-life on the CoA. Avoid heat and direct sunlight.
Documentation
Label with SKU, lot, concentration, solvent, date. Retain CoA/SDS with the container for reference. For any deviations from recommended storage, document conditions and justifications.
Research Use Note: For research use only.
Structure and Identity
Concise identification information is limited for this catalog entry. Item-specific identifiers provided by the supplier are listed below; all other structural details are not specified for this item and should be confirmed on the product CoA/Specification Sheet.
Item identifiers (Product Data)
SKU: N612142
Product name: Nag 26
CAS: N612142 (vendor identifier; not a standard CAS Registry Number format)
CID: 91810287 (as provided)
InChIKey: 316472 (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.
Structural features (general note)
A 2D/3D structure, ring systems, functional groups, and stereochemical descriptors are not provided in the Product Data. Without a structure (SMILES/InChI), further chemical classification and substructure description cannot be established.
What to verify before use (practical guidance)
Request the latest CoA/SDS to obtain definitive structure identifiers (canonical SMILES, full InChI, verified InChIKey), elemental composition, and purity data.
If a structure is provided later, confirm identity by LC–MS (accurate mass, RT) and, when feasible, 1H/13C NMR against reference spectra.
For screening library items, it is best practice to confirm salt/solvate state and assess lot-to-lot consistency by LC–MS or HPLC.
Synthetic Utility
Item-specific functional groups and reactivity are unknown, so concrete synthetic roles cannot be assigned. If the structure becomes available, the following general strategies apply to small-molecule library members used as starting points for SAR:
Mapping synthetic handles (general)
Identify substitutable positions (aryl halides for cross-coupling, amines/acids for amide formation, alcohols for ether/ester formation, nitriles/carbonyls for homologations/reductions).
Determine whether the compound is a salt (e.g., HCl, TFA) or solvate; normalize to the free base/acid for consistent reactivity.
Typical transformations for analog generation (general)
Buchwald–Hartwig amination, Suzuki–Miyaura and Sonogashira couplings on aryl/heteroaryl scaffolds.
Reductive amination, acylation/alkylation on amines; esterification/amidation on acids/alcohols.
Heterocycle diversification via cyclizations (e.g., urea/thiourea formation, imidazole/oxadiazole closures) where precursors allow.
Analytical support
Employ LC–MS and NMR for identity/purity; use chiral HPLC if stereocenters are present (once known). Establish stability-indicating methods early to guide route optimization.
Target Specificity
Item-specific target information: Not specified for this item; no target class, gene/protein, or pathway annotations are provided.
General guidance for establishing specificity (research use)
Use orthogonal assays and counter-screens to rule out non-specific mechanisms (aggregation, redox cycling, membrane disruption).
For enzymes, assess mode of inhibition (competitive, noncompetitive, time-dependent) and generate kinetic profiles. For receptors, consider binding vs functional readouts.
Profile preliminary selectivity panels within the same target family to contextualize potency and mitigate off-target risk early in discovery.
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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