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 acid amides. These are amide derivatives of alpha amino acids.
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
309.830 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
309.161 Da
Monoisotopic Mass
309.161 Da
Topological Polar Surface Area
58.400 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
313.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
Validated application protocols are not provided for this item.
General assay-handling template for small-molecule library members:
Stock preparation: Weigh accurately, dissolve in anhydrous DMSO to 10–50 mM, vortex and, if needed, sonicate briefly. Filter through 0.22 µm PTFE if particulate persists.
Plate handling: Dispense via acoustic or pin-tool transfer to minimize DMSO volume. Target final DMSO ≤1% v/v in assay wells unless otherwise validated.
Controls: Include vehicle control (matching DMSO), positive control (known modulator), and non-specific interference controls (e.g., detergent for aggregation tests where applicable).
Data integrity: Run duplicates/triplicates, include inter-plate standards, and verify Z′-factor for HTS readiness.
Consult your institutional SOPs and the item’s CoA/SDS for any additional handling requirements.
Biological Roles
Item-specific biological function/target information: Not specified for this item; refer to CoA/Spec Sheet or internal screening notes.
General context for library molecules in discovery workflows:
Compounds in diversified libraries are evaluated as potential ligands or probes for protein targets across multiple families. Any biological role is contingent on screening results and subsequent validation.
Early-stage characterization focuses on potency, selectivity, and physicochemical/ADME properties. Off-target assessment and artifact elimination (colloidal aggregation, redox cycling, covalent reactivity) are essential prior to assigning a mechanistic role.
If UAMC00039 demonstrates activity, profile it across orthogonal assays (binding vs functional), evaluate target engagement in cells (e.g., CETSA/target occupancy), and assess basic stability (chemical and metabolic) to support further study.
Note: No therapeutic or clinical claims are made. This material is provided strictly for research use.
Buffer Applications
This product is not a buffering reagent. No item-specific buffer system or pKa data are available.
Practical guidance for use in buffered assays (general):
Prepare compound stocks in DMSO and dilute into assay buffers immediately prior to use to minimize precipitation and degradation.
Common assay buffers include PBS, HEPES, Tris, or citrate-phosphate systems chosen for target stability, not for the compound itself. Verify that the buffer components do not chemically react with the compound (e.g., avoid nucleophilic buffers if the compound contains electrophilic moieties, once known).
Maintain constant final DMSO percentage across all wells/conditions to avoid solvent-driven artifacts.
For item-specific buffer compatibility or pKa-dependent behavior, consult the CoA/Spec Sheet after the structure is confirmed.
Green Alternatives
Given the absence of item-specific solvent/structure details, consider greener practices applicable to small-molecule assay and handling workflows.
Greener solvent strategy (general):
Prefer water-based assay buffers with minimal organic co-solvent. Keep DMSO at ≤0.5–1% v/v where assay performance allows.
When organic co-solvent is required, consider ethanol or isopropanol as partial substitutes for DMSO in tolerant assays; confirm target/assay stability.
For synthetic follow-up work, evaluate bio-based/safer solvents such as 2-MeTHF, CPME, sulfolane, or propylene carbonate versus DMF/NMP when feasible, balancing solubility and reaction performance.
Illustrative comparison (general considerations):
DMSO: High solvency; widely used; persistent; manage waste appropriately.
Ethanol: Renewable routes available; higher assay volatility and protein effects.
2-MeTHF/CPME (for synthesis): Lower peroxide tendency vs THF/Et2O and better EHS profiles; check substrate/condition compatibility.
Operational improvements:
Miniaturize assays (low microliter volumes) and adopt acoustic dispensing to reduce solvent use.
Consolidate waste streams and apply solvent recycling where regulations and purity allow.
Note: Selection of a “green” solvent must not compromise data quality; always run compatibility controls.
Pharmaceutical Uses
Item-specific pharmaceutical or excipient uses are not provided. This product is supplied for research use only.
General discovery context:
Library compounds like UAMC00039 may serve as starting points (hits) in drug discovery programs, subject to rigorous optimization of potency, selectivity, solubility, permeability, and safety profiles.
Any movement toward formulation development would occur only after extensive nonclinical characterization. At this stage, no pharmacopeial status or excipient role is indicated for this item.
Note: No medical, diagnostic, or therapeutic claims are made for this product.
Physical Properties
Item-specific values:
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: Not specified for this item; refer to CoA/Spec Sheet.
pKa: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/practice for small-molecule library members):
Most library compounds are supplied as solids or concentrates suitable for dissolution in high-boiling polar aprotic solvents (commonly DMSO). Initial stock preparation typically targets 10–50 mM in anhydrous DMSO for screening workflows.
If the compound contains ionizable functionalities (acids/bases), co-solvents or pH-adjusted aqueous buffers may be needed for working solutions; determine this from the structure once confirmed.
For optical assays, verify intrinsic absorbance/fluorescence of the compound across your readout wavelengths to mitigate interference; perform a solvent blank and compound-only control.
Quality and Grades
Grade/Purity (item-specific):
Listed Grade: Moligand™
Purity value and analytical limits: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ implies (general description of the line):
Designed for ligand discovery and screening applications where compound identity and reliability of performance in biochemical/cellular assays are crucial.
Typically supplied with batch-level quality documentation (e.g., NMR/LC-MS identity confirmation, purity by LC). Exact tests and acceptance criteria vary by item; verify in the CoA/Spec Sheet.
Analytical expectations and user guidance:
Identity confirmation: Users commonly confirm by LC–MS and/or 1H NMR upon receipt, especially for hit-to-lead programs.
Purity and assay readiness: For HTS and biochemical assays, many teams target ≥90–95% purity; however, the exact purity for this SKU is not specified here—consult the CoA.
Residual solvents, water content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
UV profile/background: Not specified for this item; verify by quick UV–Vis scan if your assay is absorbance-based.
Reaction and Applications
Manufacturer-stated applications: Not specified beyond inclusion in a small-molecule/compound library and Moligand™ designation (screening/ligand discovery).
Discovery and assay applications (general guidance):
High-throughput screening (HTS) and targeted screening against enzymes, receptors, ion channels, or PPIs. Register the compound with PubChem CID 11232124 and your ELN for traceability.
Orthogonal validation: Use multiple readouts (biochemical, biophysical such as DSF, SPR, MST, or cell-based) to filter artifacts (aggregation, redox cycling, PAINS-like behavior). Confirm with counter-screens.
Concentration-response workflow: Prepare 8–12 point curves (typically 3-fold serial dilutions). Include vehicle controls and positive/negative controls.
Hit triage: Evaluate purity, stability in assay buffer, and interference (autofluorescence/absorbance). Confirm mechanism using time-dependence, competition, or kinetic profiling as appropriate.
Synthetic or transformation applications:
Without a confirmed structure, specific synthetic roles cannot be assigned. If UAMC00039 becomes a hit, analogue synthesis (SAR) should be planned after structural verification and profiling for liabilities (e.g., reactive motifs, Michael acceptors).
Reaction Conditions
Item-specific reaction conditions are not applicable because the exact structure and functional groups of UAMC00039 are not provided in the Product Data.
General guidance if analogues are pursued post-hit (literature-level):
Amide couplings: Typical conditions use EDCI/HOBt or HATU with DIPEA in DMF/MeCN at 0–25°C; monitor by LC.
Cross-couplings: Pd-catalyzed Suzuki–Miyaura (Pd(PPh3)4 or Pd-PEPPSI) in dioxane/water or 2-MeTHF, K2CO3/Cs2CO3, 50–90°C.
Reductive amination: NaBH(OAc)3 in DCE/MeOH or hydrogenation over Pd/C, 0–25°C.
Heteroatom alkylations/acylations: Base such as K2CO3/DIPEA in polar aprotic solvents.
These are general, literature-level conditions and are not specific to this item. Select conditions only after confirming the compound’s structure and compatibility.
Safety and Handling
GHS/SDS status (item-specific):
Signal Word: Not specified for this item; refer to SDS.
H-Statements: Not specified for this item; refer to SDS.
GHS Classification: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions for small-molecule screening compounds (guidance only; defer to SDS):
PPE: Use lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to minimize inhalation.
Avoid ingestion, inhalation of dust/vapors, and skin contact. Wash thoroughly after handling.
Incompatibilities: Without a known structure, avoid strong oxidizers/reducers, strong acids/bases, and sources of ignition until the compound’s functional groups are confirmed.
First aid (overview): If inhaled—move to fresh air; if on skin—wash with soap and water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth and seek medical advice. Always consult the SDS for authoritative instructions.
Spill response: Avoid dust generation. Collect with inert absorbent or dampened disposable towels; dispose according to institutional and local regulations.
Waste: Accumulate in a compatible, labeled container for organic waste pending hazard classification from SDS.
Note: For research use only.
Solvent Selection
Item-specific solubility data are not provided; select solvents based on general small-molecule screening practice and the confirmed structure from the CoA.
Recommended approach:
Primary stock solvent: DMSO (anhydrous) is the default for discovery libraries due to broad solvency and assay compatibility at ≤1% v/v in most biochemical assays.
Secondary options: DMF, NMP, ethanol, isopropanol, or acetonitrile can be considered if DMSO solubility is limited. Verify assay tolerance for each.
Aqueous use: Prepare working dilutions into buffer immediately before use to minimize precipitation. Include 0.1–1% DMSO as a carrier if needed.
pH effects: If the compound is ionizable, modest pH adjustment of the aqueous phase (±1 pH unit around predicted pKa) can improve solubility once pKa is known.
Quick comparison (general):
DMSO: Excellent solvency; high boiling; widely assay-compatible at low %.
DMF/NMP: Strong solvency; cytotoxic at higher %; ensure thorough dilution.
MeCN: Volatile; limited for hydrophobics; good for LC compatibility.
EtOH/IPA: Useful co-solvents; watch for protein denaturation in biochemical assays.
Tip: Perform a micro-solubility screen (serial additions of solvent to fixed mass) and confirm clarity upon dilution to working concentration.
Storage and Reconstitution
Item-specific storage:
Storage Conditions: Room temperature (as provided in Product Data) for the unopened solid/container.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General best practices for small-molecule library members:
Upon receipt, keep container tightly closed and protected from moisture, heat, and light until structural and purity information are confirmed from the CoA.
Reconstitution: Prepare concentrated stocks in anhydrous DMSO (typical 10–50 mM). Mix thoroughly and verify complete dissolution.
Aliquoting: Dispense single-use aliquots to avoid repeated freeze–thaw and moisture ingress.
Solution storage (general guidance, not a replacement for item-specific instructions): Store DMSO stocks at −20°C to −80°C in inert atmosphere if possible; warm to ambient and vortex before use. Monitor for precipitation or color change.
Stability/shelf life: Not specified for this item; refer to CoA/Spec Sheet. Reassess by LC–MS/LC at regular intervals for critical studies.
Note: For research use only. Always defer to the batch SDS and CoA for authoritative instructions.
Structure and Identity
Overview: UAMC00039 is listed as a small-molecule library member in Aladdin’s Moligand series intended for screening and ligand discovery.
Item-specific identifiers (from Product Data):
SKU: U614610
Product Name: UAMC00039
Category: Small molecules and compound library (小分子和化合物库)
CAS: U614610 (catalog placeholder; not a standard CAS Registry Number)
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:
Detailed functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
Notes for users:
If you require definitive structural representation (canonical SMILES, full InChI, verified InChIKey), please consult the item’s CoA/Spec Sheet or PubChem CID 11232124 entry and cross-validate with the batch-specific documentation provided with your shipment.
For cheminformatics and assay registration, use the SKU and PubChem CID as provisional keys until batch documentation provides the exact structure string.
Synthetic Utility
Specific reactivity and functional-group transformations cannot be assigned without a confirmed structure for UAMC00039.
General considerations for leveraging a screening hit synthetically:
If activity is observed, plan retrosynthetic disconnections that map to robust, high-yielding routes amenable to analogue synthesis (SAR). Favor modular handles (e.g., aryl halides, boronates, amines, acids, aldehydes) that support rapid diversification via cross-coupling, amide coupling, reductive amination, and nucleophilic substitutions.
Establish an analytical suite for each analogue (LC–MS, 1H/13C NMR, purity by LC, HRMS when needed). Implement stability-indicating methods early.
Consider late-stage functionalization tactics (C–H activation, photoredox, Minisci) if the core permits, to explore polarity and vector space without retooling the synthesis.
Until the precise structure is verified from the CoA, avoid planning reactions that assume particular functional groups.
Target Specificity
Item-specific target, pathway, or selectivity information: Not specified for this item; refer to CoA/Spec Sheet and internal screening data.
Guidance:
If UAMC00039 exhibits activity, determine apparent specificity through panel screening against related targets, counterscreens for common assay interferences, and orthogonal binding/functional assays.
Use concentration-response curves, kinetic profiling, and competition experiments to elucidate binding mode and on-target engagement.
Foire aux questions
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 U614610. InChIKey DNVZYSMOLXCOLY-HNNXBMFYSA-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.
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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