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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
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.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
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Recensioni
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Application Protocols
No validated application protocols are provided for FR191413. The following are general, non-item-specific procedures for small-molecule screening compounds.
DMSO stock preparation (general)
Weigh compound accurately into an amber vial. Add dry DMSO to achieve 10–50 mM. Vortex, sonicate briefly, and verify clarity. Optionally filter (0.2 µm PTFE). Record exact concentration.
Biochemical enzyme assay (example framework)
Buffer: 50 mM HEPES pH 7.5, 100 mM NaCl, 2 mM DTT (if compatible), 0.01% Tween-20.
Add compound from DMSO stock to yield a 10-point 3-fold dilution series (final DMSO ≤1%).
Incubate with enzyme and substrate per assay SOP; measure activity (fluorescent/colorimetric/MS-based). Include vehicle and positive controls.
Cell-based assay (example framework)
Seed cells per SOP; treat with compound dilution series (final DMSO ≤0.1–0.5% as tolerated). Include cytotoxicity counterscreen (e.g., resazurin/ATP content) and interference controls.
Data quality controls
Include duplicates/triplicates, Z′-factor assessment for HTS plates, and post-assay LC–MS to confirm compound presence.
Not specified for this item
Any product-specific dilutions, targets, or detection methods: Not specified for this item; refer to CoA/Spec Sheet.
Biological Roles
Item-specific biological targets or endogenous roles for FR191413 are not provided and should not be inferred.
From Product Data
Category: small molecules/compound library (research use only).
No target annotations or pathway membership are supplied.
General context (for small-molecule ligands in discovery)
Such compounds are typically explored as exogenous modulators in enzymatic or receptor assays to probe biochemical pathways, validate hypotheses, or seed SAR campaigns.
Any observed activity is assay- and context-dependent and requires orthogonal confirmation (biochemical vs. biophysical vs. cellular) to exclude artifacts (e.g., aggregation, redox cycling, fluorescence interference).
What is unknown for this item
Mechanism of action, on/off-targets, metabolism, permeability, and stability in biological matrices: Not specified for this item; refer to CoA/Spec Sheet and primary literature if available.
Important note
No medical, diagnostic, or therapeutic use is intended or permitted. Use only in controlled research settings.
Buffer Applications
As a small-molecule screening compound, FR191413 is not itself a buffering agent. However, buffer selection can critically impact assay performance.
Typical buffers for biochemical assays (general)
HEPES (25–50 mM, pH 7.2–7.6) for enzyme/receptor assays; good buffering near neutral pH.
Tris (25–50 mM, pH 7.4–8.0) for many enzymatic systems; note temperature-dependent pKa.
Phosphate (PBS) for robust ionic strength; avoid with metal-dependent enzymes or precipitation-prone systems.
Additives
NaCl (50–300 mM) to adjust ionic strength; Mg2+/Mn2+ as required by enzymes.
Detergents (e.g., 0.01–0.05% Tween-20) to mitigate nonspecific binding and aggregation.
BSA (0.1–0.5 mg/mL) to reduce adsorption for sticky compounds.
Solvent compatibility
Maintain final DMSO ≤0.5–1.0% when possible; validate enzyme tolerance. Pre-dispense DMSO into plates for uniformity.
Not provided for this item
Any specific buffer recipes or pH stability windows unique to FR191413: Not specified for this item; refer to CoA/Spec Sheet and internal method development.
Green Alternatives
Green chemistry considerations are mostly relevant to solvent choice and assay design for small-molecule screening compounds like FR191413.
Solvent footprint (general guidance)
Prefer water-rich assay media with ≤0.5–1.0% DMSO when compatible.
Where organic diluents are necessary, consider bio-based or lower-toxicity options (e.g., ethanol) over higher-impact solvents when assay tolerance allows.
Miniaturization and waste
Use low-volume microplate formats (384/1536-well) and acoustic dispensing to reduce DMSO consumption and hazardous waste.
Compound handling
Reduce freeze–thaw cycles and employ single-use aliquots to extend shelf life and decrease repeat syntheses/resupply.
Comparison table (general)
DMSO: excellent solvency, high boiling point; environmental persistence low but disposal as hazardous organic waste required.
Ethanol (bio-ethanol): renewable feedstock, lower toxicity; may reduce solubility for hydrophobic compounds.
Acetonitrile: useful in LC; higher environmental burden and toxicity; minimize use and ensure proper recovery/disposal.
Note
Without structural information, greener synthetic routes or catalyst alternatives for the compound itself cannot be proposed. Emphasis should be placed on assay design, solvent minimization, and responsible waste management.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or manufacturing use is provided for FR191413. This product is supplied strictly for research use.
From Product Data
Research Use Note: For research use only. Not for human or veterinary use.
General context for small-molecule screening compounds
Such materials may be employed in early discovery (assay development, HTS, hit validation, and SAR) but are not formulated as drug substances or excipients.
Not specified for this item
Any compendial compliance (USP/EP/JP), residual solvent limits to ICH Q3C, elemental impurity controls to ICH Q3D, or stability per ICH Q1A: Not specified for this item; refer to CoA/Spec Sheet.
Practical note
If progressing a hit into pre-formulation studies, independently establish solid form, solubility, stability, and hygroscopicity with GMP-grade resynthesis as required. This catalog item is not intended for clinical or manufacturing applications.
Physical Properties
Item-specific physicochemical properties are not provided in the current listing.
From Product Data
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Literature/computed (general guidance for small-molecule library members; not item-specific)
Solubility screening is commonly performed in DMSO (100% stock) at 10–50 mM, then diluted into assay buffers with ≤1% DMSO (literature/common practice).
If the scaffold is lipophilic (cLogP > ~3, literature), aqueous solubility may be limited; consider co-solvents (EtOH, MeOH) or cyclodextrin vehicles for assays.
Properties often requested (item-specific values not provided here)
Melting point, boiling point, density, refractive index, pKa, logP/logS, UV–Vis λmax: Not specified for this item; refer to CoA/Spec Sheet.
Practical advice
Perform a small-scale solubility check: 10 mM in DMSO; inspect clarity; sonicate/warm gently (≤40 °C) if needed; avoid prolonged heating.
Record actual concentration by gravimetric preparation or quantitative NMR where critical. Always verify stability in intended assay media.
Quality and Grades
Item-specific grade (from Product Data)
Moligand™: Aladdin’s designation for small-molecule ligands/fragments intended for screening, hit validation, and mechanistic studies in research settings.
What Moligand™ typically implies (general description; not item-specific specifications)
Emphasis on structural identity and purity appropriate for discovery workflows (e.g., LC–MS/NMR verification; typical screening purities are often ≥95% by LC, literature/common practice). Exact acceptance criteria, residual solvent limits, water content, and metal content are item-specific and provided on the CoA.
Packaging designed for parallel screening (aliquots/vials that minimize freeze–thaw and moisture exposure).
For this item
Purity assay method, UV cutoff, water/peroxide/metal limits: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers or salt forms (free base/acid, HCl salt, etc.): Not specified for this item; refer to CoA/Spec Sheet.
Recommended QC upon receipt (general best practice)
Verify mass by LC–MS; check purity by analytical HPLC/UPLC under your method; if critical, confirm by 1H NMR.
Document batch/lot number and retain CoA/SDS for data integrity in screening campaigns.
Reaction and Applications
With limited structural information, FR191413 is best positioned as a research screening ligand in discovery workflows rather than a synthetic reagent.
Typical research applications for Moligand™ members (general)
Biochemical binding assays (enzyme, receptor, transporter) to identify hits/leads.
Cell-based phenotypic screens for pathway modulation signatures.
Biophysical methods: DSF/thermofluor, ITC, MST, SPR, NMR binding to estimate affinity and mechanism-of-action hypotheses.
Chemoproteomics (if derivatizable): attachment of linkers/tags for pull-down or photoaffinity studies (subject to structure availability).
Practical tips
Prepare accurate DMSO stocks gravimetrically; use fresh dilutions to minimize edge effects.
Confirm compound integrity after assay incubation (LC–MS of post-assay supernatant) to rule out rapid degradation or aggregation.
Include detergent controls (e.g., 0.01–0.05% Tween-20) and colloidal aggregator counterscreens (literature) where appropriate.
Not a general-purpose reaction reagent
Named reactions, catalytic roles, or stoichiometric uses cannot be assigned without structural data. If derivatization is planned (e.g., for SAR), request structural details and design routes accordingly.
Reaction Conditions
Conventional synthetic reaction parameters cannot be recommended for FR191413 in the absence of structural information. Instead, below are general conditions relevant to handling as a screening compound.
Stock preparation (general)
Dissolve at 10–50 mM in anhydrous DMSO. If needed, warm gently (≤40 °C) and sonicate briefly. Filter through 0.2 µm PTFE for particulate removal.
Assay dilution
Add DMSO stock to assay buffer slowly with mixing to prevent precipitation. Aim for final DMSO ≤0.5–1.0%. Validate tolerance for your enzyme/cell system.
Stability checks
Incubate under intended assay conditions (temperature, pH, time) and analyze by LC–MS to monitor degradation or binding to plastics (literature best practice).
If derivatization is planned (general)
Select solvents (DMF, DCM, MeCN, toluene) and bases/acids based on the functional groups identified after structure release. Use dry, inert conditions when moisture-sensitive moieties are present.
Not specified for this item
Any named reaction conditions, catalysts, or expected yields: Not specified for this item; refer to CoA/Spec Sheet and structure data.
Safety and Handling
Safety information is limited for this listing; treat as a laboratory chemical of unknown hazards.
GHS/SDS
Signal word, H-statements, pictograms, and GHS classification: Not specified for this item; refer to SDS. Obtain the current Safety Data Sheet before use.
General precautions (good laboratory practice)
Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. Use in a chemical fume hood to avoid inhalation of dusts/aerosols.
Avoid contact with skin/eyes and inhalation; prevent ingestion. Wash thoroughly after handling.
Storage incompatibilities (general)
Until specific functional groups are known, segregate from strong oxidizers/reducers and strong acids/bases. Keep container tightly closed, dry, and sealed.
First-aid overview (defer to SDS for authoritative guidance)
Inhalation: Move to fresh air; seek medical advice if symptoms persist.
Skin/eye contact: Rinse with water for ≥15 min; remove contaminated clothing; obtain medical attention if irritation develops.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Special risks
Unknown sensitization, mutagenicity, or aquatic hazards: handle on a need-to-know, minimal-exposure basis until SDS review is complete.
Waste
Collect as organic laboratory waste. Do not discharge to drains. Follow institutional and local regulations.
Solvent Selection
Because the structure and ionization state are not provided, select solvents based on pragmatic screening workflows.
Primary solvent for stocks (general practice)
DMSO: default for small-molecule libraries. Prepare 10–50 mM stocks, filter if needed (0.2 µm PTFE), store in sealed, low-oxygen headspace vials.
Secondary cosolvents (as needed)
Ethanol or methanol: for less DMSO-tolerant assays (use ≤1–2% v/v in final assay).
Acetonitrile: compatible with many biochemical and LC methods, but watch for assay interference.
Aqueous compatibility
Without structural data, assume limited aqueous solubility; pre-dilute DMSO stock into buffer slowly with vigorous mixing; target ≤0.5–1.0% final DMSO.
For problematic solubility, consider PEG400, HP-β-CD, or pH adjustment if an ionizable group is later identified (literature approach; verify stability).
Quick comparison (general)
DMSO: highest solvency, excellent stability profile; potential assay interference at high %.
EtOH/MeOH: good solvency; higher volatility; potential protein denaturation at elevated %.
ACN: miscible, LC-friendly; can affect enzyme activity.
Do not assume
Acid/base extraction behavior, partitioning, and pKa-dependent solubility are unknown for this item; confirm experimentally.
Storage and Reconstitution
From Product Data
Storage Conditions: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General storage guidance for small-molecule screening compounds
Store in a cool, dry place, tightly sealed. Protect from excess humidity and light. If supplied as a solid, consider desiccation (P2O5 or silica gel) and inert atmosphere for moisture/air-sensitive chemotypes (if later identified).
For DMSO stocks: aliquot into amber, low-bind vials with minimal headspace; store at room temperature or 2–8 °C if stability allows; avoid freeze–thaw cycles.
Reconstitution (general)
Preferred solvent: anhydrous DMSO. Target 10–50 mM stock. If insoluble, try EtOH or MeCN, then back-dilute into DMSO. Do not exceed assay-compatible organic percentages.
Gently warm (≤40 °C) and sonicate if needed. Do not overheat. Confirm concentration gravimetrically or by qNMR when critical.
Stability and retest
Item-specific shelf-life, retest period, and stability-indicating methods are Not specified for this item; refer to CoA/Spec Sheet. Periodically re-check purity by LC to confirm integrity during use.
Structure and Identity
Brief overview: FR191413 (SKU F610399) is listed in our Moligand™ small-molecule library for research screening. Item-specific structural identifiers are largely not provided in the current listing.
Item-specific identifiers (from Product Data)
Product name: FR191413
SKU: F610399
CAS: F610399 (catalog placeholder; not a registry CAS)
PubChem CID: 10394861 (as provided; verify in current databases prior to use)
InChIKey: 192249 (truncated/non-standard; Not specified for this item; refer to CoA/Spec Sheet.)
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
2D/3D structural details, functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
Practical note for identity confirmation (general guidance)
For Moligand™ compounds, identity is typically confirmed by LC–MS and/or 1H NMR (literature/common QC practice). Request the latest CoA/SDS for definitive identifiers.
If using in SAR or screening cascades, independently verify structure via vendor-supplied spectral files prior to hit-triage.
Synthetic Utility
Without structural disclosure, FR191413 should be treated primarily as a reference ligand for screening rather than a synthetic building block.
Potential uses if structure is available (general)
SAR expansion: use the core scaffold to design analogs varying electronic/steric features, exploring substituent scans (e.g., halogen, alkyl, polar handles) around the putative pharmacophore.
Probe development: install reporter handles (alkyne/azide for click chemistry, amines/carboxylates for bioconjugation) if functional groups permit.
Affinity matrices: tether to resins via a linker for target deconvolution (subject to retention of activity upon derivatization).
Retrosynthetic considerations (general)
Prioritize convergent routes, robust late-stage diversification, and protection strategies compatible with heteroaromatic or polar motifs if present.
Not provided for this item
Functional group inventory, protecting-group strategy, named reaction applicability, and specific coupling conditions: Not specified for this item; refer to CoA/Spec Sheet and structure-release documents if available.
Target Specificity
No target, enzyme class, receptor family, or binding partner is specified for FR191413 in the current product data.
From Product Data
Manufacturer Applications: Not provided.
Target class, species reactivity, selectivity profile: Not specified for this item; refer to CoA/Spec Sheet or primary literature if available.
General guidance for determining specificity (for screening compounds)
Use orthogonal assays (biochemical vs. biophysical vs. cell-based) to confirm activity.
Run counter-screens against related targets and employ PAINS/aggregator filters cautiously, confirming with experimental controls rather than computational flags alone.
Map preliminary SAR by testing close analogs, if accessible, to understand pharmacophore features once the structure is confirmed.
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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