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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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.
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriétés chimiques et physiques
Poids moléculaire
466.900 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
8
Exact Mass
466.122 Da
Monoisotopic Mass
466.122 Da
Topological Polar Surface Area
129.000 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
693.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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
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Application Protocols
Item-specific facts (from Product Data)
No validated application protocols are provided for this item.
General protocols (for small-molecule screening compounds; not item-specific)
DMSO stock preparation
Warm to ambient and briefly centrifuge to collect material. Add anhydrous DMSO to achieve 10–50 mM. Vortex/sonicate until fully dissolved. Filter (0.22 µm PTFE). Aliquot into low-bind tubes; label with concentration, date, and lot.
Plate-based assay dosing
Prepare serial dilutions in DMSO (or DMSO:buffer) to achieve desired final assay concentrations with ≤1% v/v DMSO. Use randomized plate layouts with interleaved controls. Record Z′-factor and repeatability metrics each run.
Orthogonal confirmation
Replicate active concentrations with independent detection modes (e.g., FP vs. SPR/DSF). Include detergent controls (0.01–0.05% nonionic) and redox quenchers if appropriate to the assay.
Analytical verification
Check pre- and post-assay integrity by LC–MS. If degradation is observed, optimize buffer pH, antioxidants, or light protection.
Data quality
Fit CR curves with a four-parameter logistic model. Flag steep Hill slopes (>2) and bell-shaped curves for follow-up.
Note: Adapt concentrations and conditions to your specific target and assay format. These steps are general guidance only.
Biological Roles
Item-specific facts (from Product Data)
No target, pathway, or biological role is specified for this item.
General context (for screening library compounds; literature)
Compounds in chemogenomic or ligand-discovery libraries often serve as chemical probes or starting points for medicinal chemistry. They do not have inherent, validated biological roles until activity is established experimentally against a defined target or phenotype.
If activity is observed, subsequent work seeks to define mode of action (binding site, reversible/irreversible character), on/off-target profiles, and preliminary ADME liabilities (e.g., microsomal stability, permeability, efflux, and plasma protein binding).
Caution: Some scaffolds can interfere with common assay readouts via redox cycling, fluorescence quenching/enhancement, or colloidal aggregation. Employ orthogonal assays and artifact controls to ensure any “role” inferred is genuine.
Actionable recommendations
Prior to mechanistic claims, establish concentration–response behavior with appropriate control conditions and replicate statistics.
If the PubChem CID (9811290) reveals prior bioactivity records, treat them as preliminary; reproduce under your assay conditions before drawing conclusions.
This product is designated For research use only and is not intended for diagnostic, therapeutic, or clinical applications.
Buffer Applications
Applicability
This item is a small-molecule screening compound and is not a buffering agent. No buffer system, pKa, or buffer capacity information is provided.
Guidance for assay buffers (general; not item-specific)
Choose buffers that minimize compound interference: HEPES or MOPS (pH 6.8–8.0) for many enzymatic assays; acetate or MES for mildly acidic conditions. Maintain ionic strength (e.g., 100–150 mM NaCl) to reduce nonspecific interactions.
Control DMSO: Keep final DMSO at 0.1–1% v/v; verify enzyme/assay tolerance.
Additives: Consider 0.01–0.05% nonionic detergent (Tween-20, Triton X-100, or Pluronic F-127) to mitigate aggregation artifacts where compatible.
Metal dependence: If unknown, avoid chelators (EDTA) until you confirm your target is not metalloprotein-dependent.
Note: Because the compound’s acid/base properties and ionization behavior are not provided, buffer optimization should be guided by the target biology and empirical solubility/stability tests rather than compound-driven buffering considerations.
Green Alternatives
Context
Without a disclosed structure, green chemistry analysis focuses on handling practices rather than reagent substitution.
Greener handling and assay practices (general guidance)
Solvent minimization: Use high-concentration DMSO stocks (e.g., 50 mM) to reduce solvent volume on plates while keeping final DMSO ≤1% v/v in assays.
Preferred solvents: Where feasible, favor water-buffered systems; avoid DMF/NMP unless strictly necessary. For extractions, consider EtOAc or 2-MeTHF over dichloromethane (when compatible).
Energy efficiency: Room-temperature operations are preferred; avoid unnecessary heating. This aligns with the item’s room-temperature storage guidance.
Waste reduction: Consolidate plate-based assays, employ acoustic dispensing to minimize dead volumes, and segregate halogenated from non-halogenated waste streams.
Data-first approach: Use in-silico triage (PAINS, REOS, Brenk filters) and microscale assays to minimize resource use on low-probability candidates.
Comparison examples (general; not item-specific)
DMSO vs DMF/NMP: DMSO typically offers a better EHS profile and is widely accepted in bioassays; DMF/NMP may pose higher reproductive toxicity concerns.
EtOAc/2-MeTHF vs DCM: Comparable extraction efficiency for many neutral organics with lower environmental impact.
Always confirm compatibility with the specific compound and assay before implementing substitutions.
Pharmaceutical Uses
Applicability
No pharmacopeial status, excipient role, or formulation use is specified for this item. It is supplied as a research-grade Moligand™ screening compound.
General context (non-clinical; not item-specific)
Screening compounds may be used in discovery research workflows: hit finding, SAR exploration, and as reference standards for analytical method development. They are not manufactured to cGMP standards and are not suitable for human or veterinary use.
Formulation for in vivo exploratory studies (if permitted by your institution) typically proceeds only after structure and quality are fully verified and appropriate ethical/regulatory approvals are in place. Vehicles often include PEG-400/saline, Captisol, or cosolvent systems; compatibility must be determined experimentally and is outside the scope of this listing.
Compliance reminders
For research use only. Not for diagnostic or therapeutic applications.
If you require clinical- or GLP-grade material, contact your quality unit to define specifications and sourcing distinct from a discovery-library grade.
Physical Properties
Item-specific facts (from Product Data)
Physical state/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.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
logP/logD, pKa, refractive index, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/typical for screening compounds)
Solubility: Most library compounds are supplied for dissolution in anhydrous DMSO (typically up to 10–50 mM stock solutions). A co-solvent system (DMSO + aqueous buffer or DMSO + MeOH/EtOH) is often used for assay plates to limit final DMSO to 0.1–1% v/v.
Solid vs. oil: Drug-like small molecules frequently present as crystalline or amorphous solids; oily liquids occur for low-melting scaffolds. Actual form should be confirmed upon receipt.
Ionization: Many screening ligands include one or more ionizable centers with pKa values in the ~3–10 range (literature, molecule-dependent), driving assay pH selection and solubilization strategy.
Stability: In general, keep dry and protected from strong light/oxidants; hydrolytically labile motifs (esters, activated amides) and redox-sensitive groups (anilines, thiols) require additional care. Verify any stability notes on the item’s CoA.
Note: Do not treat the above as specifications. Where numerical values are needed, consult the CoA/Spec Sheet or measure experimentally.
Quality and Grades
Item-specific facts (from Product Data)
Grade/Purity: Moligand™ (purity level not specified; refer to CoA/Spec Sheet.)
What Moligand™ generally implies (general description; not a specification)
Moligand™ denotes compounds curated for ligand discovery, hit identification, and chemogenomic profiling. Typical expectations include identity confirmation (e.g., NMR/HRMS) and chromatographic purity suitable for screening work. Exact acceptance criteria, residual solvent profile, and assay-specific attributes (e.g., absence of common assay interferents) must be verified on the CoA.
Analytical considerations for screening-grade small molecules
Identity: Orthogonal techniques (1H/13C NMR, HRMS) plus LC–MS retention/purity profiling are standard. For stereochemically defined entries, optical rotation or chiral HPLC may be provided.
Purity: If not specified, confirm by HPLC/UPLC with at least two detection modes (UV and MS/ELSD). Note that UV purity can overestimate actual purity for weakly absorbing impurities.
Residual solvents/water: Not specified for this item; refer to CoA/Spec Sheet. Karl Fischer and GC headspace are common controls.
Assay interference: Consider PAINS and redox/aggregator flags using cheminformatics filters. Empirical counterscreens (detergent sensitivity, redox quenchers) help validate actives.
Documentation
For data packages commonly accompanying Moligand™ items (CoA, SDS, Spec Sheet), verify batch-specific test methods, limits, and results before use in quantitative studies.
Reaction and Applications
Item-specific facts (from Product Data)
Manufacturer Applications: Not specified.
Applicability statement
This product is listed under a small-molecule/compound library (Moligand™) and is primarily intended for screening in biochemical, biophysical, or cell-based assays rather than as a synthetic reagent. Accordingly, classical transformation-specific guidance (e.g., Grignard, cross-coupling) is generally not applicable without structural details.
General research applications (literature/good practice)
Primary screens: Use in target-based enzymatic or binding assays to detect hits. Establish assay windows, Z′-factor ≥ 0.5, and include appropriate positive/negative controls.
Orthogonal confirmation: Validate hits using alternative readouts (e.g., fluorescence polarization vs. SPR/DSF/ITC) to eliminate reporter interference and aggregation artifacts.
Counter-screens: Incorporate redox, detergent, and colloidal aggregation controls; adjust ionic strength and include 0.01–0.05% nonionic detergent as needed.
Cellular studies: If used, confirm permeability/efflux risk empirically. Monitor cytotoxicity separately (e.g., resazurin or CTG assays) at matched solvent concentrations.
Mechanistic follow-up: If activity is observed, perform preliminary SAR via analog-by-catalog and compute physicochemical descriptors (clogP, TPSA) to rationalize trends.
Note: If you plan to use this item as a synthetic intermediate, obtain the full structural identity and stability profile first; absent that, no specific reaction guidance can be responsibly provided.
Reaction Conditions
Applicability
Specific synthetic reaction conditions are not applicable because the compound’s structure and functional groups are not provided.
General experimental conditions (for handling as a test article; not item-specific)
Stock solutions: Prepare in anhydrous DMSO at 10–50 mM. Vortex and, if needed, sonicate briefly to aid dissolution. Filter (0.22 µm PTFE) to remove particulates.
Assay dosing: Use serial dilutions (e.g., 3-fold or 10-fold) to generate concentration–response curves. Maintain constant final DMSO across wells.
Light/air sensitivity: If unknown, prepare fresh aliquots, minimize headspace, and protect from light (amber vials/foil). Purge with inert gas if the scaffold is suspected to be air-sensitive.
Stability checks: Use LC–MS to verify compound integrity before and after assay incubation (time-course samples) to rule out degradation or adduct formation.
Note
For any chemical synthesis using this item (if attempted), first consult the CoA/Spec Sheet for functional group information and stability. In the absence of such data, providing temperature, catalyst, or yield guidance would be speculative and is avoided here.
Safety and Handling
Item-specific facts (from Product Data)
GHS Classification, Signal Word, H/P statements, and Pictograms: Not specified for this item; refer to SDS.
General laboratory safety (always defer to the product-specific SDS)
PPE: Use lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to minimize dust inhalation. For solutions, avoid aerosol generation and splashes.
Incompatibilities: Absent structural details, avoid contact with strong oxidizers, strong acids/bases, and reducing agents until compatibility is confirmed. Segregate from foodstuffs and reactive chemicals.
First aid overview: Skin/eye contact—rinse with water for at least 15 minutes; remove contaminated clothing. Inhalation—move to fresh air; seek medical advice if symptoms persist. Ingestion—rinse mouth; do not induce vomiting; obtain medical attention.
Spill/accidental release: Avoid dust. Collect solids by gentle sweeping with minimal agitation; for liquids, absorb with inert binders (vermiculite). Dispose in accordance with institutional and regulatory requirements.
Thermal/photostability: Unless otherwise indicated on the CoA, store tightly closed, desiccated, and protected from light to preserve integrity of sensitive functionalities.
Waste: Treat as organic chemical waste. Use halogenated/non-halogenated segregation if the structure contains halogens (unknown here—verify before disposal).
Always consult the item-specific SDS for authoritative hazard and response information.
Solvent Selection
Item-specific facts (from Product Data)
Recommended solvent(s): Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule screening compounds
Primary stock solvent: Anhydrous DMSO is the default due to broad solvency and assay compatibility. Typical stock concentrations: 10–50 mM. Filter through 0.22 µm if particulate is present.
Co-solvent strategies: For poorly DMSO-soluble scaffolds, consider DMSO:water (1:1), DMSO:MeOH (1:1), or DMSO:PEG-400 (variable) to improve handling—validate against assay tolerance.
Aqueous work: Titrate pH to favor ionization where applicable (acidic compounds dissolve better above pKa; basic compounds below pKa). Use minimal base/acid to avoid assay perturbation.
Volatile organics: If NMR or analytical work is planned, CDCl3, CD3OD, or DMSO-d6 are common—select based on expected polarity and stability.
Selection relative to alternatives (general)
DMSO vs DMF: DMSO is preferred for bioassays due to lower toxicity profile and volatility; DMF can sometimes offer higher solubility but is less desirable for routine screening.
2-MeTHF/EtOAc: Useful for extractions or recrystallizations if purification is required; not typical for assay stocks.
Note: Because structure is not provided, pre-test solubility in small-scale trials and record exact solvent composition with every experiment.
Storage and Reconstitution
Item-specific facts (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 guidance (not item-specific; complementing the provided storage instruction)
Primary storage: Keep container tightly closed in a dry place at room temperature as specified. For maximum stability, protect from light and humidity; use desiccant if the container will be opened frequently.
Long-term aliquots: After first opening, consider preparing single-use aliquots (solid or DMSO stock) to avoid repeated freeze–thaw or ambient exposure. Store DMSO stocks at −20 to −80°C in amber vials; thaw once and use immediately where possible.
Reconstitution: Dissolve in anhydrous DMSO to prepare 10–50 mM stocks. If insoluble, incrementally add co-solvent (MeOH, PEG-400) or adjust pH after dilution into buffer, ensuring assay compatibility.
Stability checks: Periodically confirm integrity by LC–MS or HPLC. Record preparation and expiry dates for internal QA.
Handling notes: Allow solids to equilibrate to room temperature before opening to prevent moisture condensation.
For definitive handling, appearance, and any special stabilizer requirements, consult the batch-specific CoA/Spec Sheet and SDS.
Structure and Identity
Item-specific facts (from Product Data)
SKU: A607724
Product Name: AR-H067637
CAS: A607724 (catalog identifier as provided)
PubChem CID: 9811290
InChIKey: 306330 (note: atypical format; verify on CoA/Spec Sheet)
Grade: Moligand™
Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Interpretive notes
Structural features: Not specified for this item; 2D/3D structure, ring systems, heteroatoms, and functional groups are not provided in the Product Data.
Stereochemistry: Not specified; any chiral centers or geometrical isomers (E/Z) cannot be determined from the current data.
General guidance (literature/typical for small-molecule screening compounds)
Moligand™ entries typically represent discrete, drug-like small molecules curated for screening and chemogenomic exploration. Structures often contain heteroaromatic or scaffold-diverse cores with polarity balanced for DMSO solubility and assay compatibility. Confirm exact identity via the accompanying CoA/SDS or by cross-referencing the provided PubChem CID in authoritative databases before experimental use.
If structural confirmation is critical, orthogonal analytical checks (1H/13C NMR, HRMS, and, where practical, LC–MS purity profiling) are recommended prior to deployment in screening cascades.
Synthetic Utility
Applicability
With no disclosed structure or functional group information, this Moligand™ screening compound is not presented as a synthetic building block. Consequently, reaction planning or named-reaction usage cannot be recommended.
General considerations (if repurposed; not item-specific)
Before any synthetic use, obtain the complete structure, confirm identity (NMR/HRMS), and understand functional group compatibility. Screen stability against acids/bases and common reagents on micro-scale before scale-up.
If analogs are desired, perform scaffold identification (Bemis–Murcko core) and retrosynthetic analysis to prioritize routes with robust, high-yielding disconnections and orthogonal protections where necessary.
For purification, plan orthogonal methods (normal-phase vs reversed-phase chromatography, crystallization) depending on polarity and ionization.
Recommendation
Treat this item as a screening probe candidate rather than a reagent. Acquire or synthesize purpose-built intermediates once SAR hypotheses emerge from biological testing.
Target Specificity
Item-specific facts (from Product Data)
No target, binding partner, or selectivity profile is provided for this item.
General guidance (for screening compounds)
Initial specificity is unknown until established experimentally. Employ target engagement assays (e.g., SPR, BLI, CETSA, or NanoBRET) and include counterscreens against related family members (kinase panels, GPCR selectivity, enzyme isozymes) to assess on-/off-target effects.
Watch for assay interference mechanisms (fluorescent scaffolds, redox cycling, chelation, colloidal aggregation) that can masquerade as target specificity. Use orthogonal readouts and detergent/albumin controls to test robustness.
If public records exist for PubChem CID 9811290, scrutinize assay artifacts and confirm under your conditions prior to concluding specificity.
Conclusion
Target specificity for AR-H067637 is not specified for this item; refer to your own experimental data and any batch-specific documentation.
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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