GRAU & PUREZAMoligand™?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.
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Application Protocols
No tested application protocols, assay formats, or recommended dilutions are provided for this item in the Product Data.
Guidance
Follow your laboratory’s validated protocols for handling small-molecule test articles. Prepare matched vehicle controls, establish dose–response curves, and confirm reproducibility across independent preparations.
For any item-specific, validated protocols, please refer to the product CoA/Spec Sheet or contact Technical Support.
Biological Roles
Item-specific biological role/target: Not specified for this item; no target annotation or mechanism is provided in the Product Data.
General context (not item-specific)
Pyrazole-containing scaffolds are common in medicinal chemistry and can interact with a variety of protein targets (kinases, oxidoreductases, GPCRs, etc.) depending on substitution, 3D shape, and ionization. They may participate in hydrogen bonding via ring nitrogens (if not fully substituted) and present planar aromatic surfaces for π–π and cation–π interactions.
In chemical biology, such compounds are used as tool molecules to interrogate pathway biology in vitro. Any observed phenotypes should be validated with orthogonal chemotypes, genetic tools, and appropriate counterscreens to exclude assay artifacts.
Important limitations
No claims are made regarding selectivity, potency, or in vivo utility of this item. It is supplied strictly for laboratory research use, and not for diagnostic, therapeutic, or clinical applications.
If biological activity data are required (IC50, KD, selectivity panels), please consult the lot-specific CoA or contact Technical Support. Absent item-specific data, users should generate their own characterization in the intended assay system.
Buffer Applications
Item-specific buffer systems: Not specified for this item.
General assay buffer guidance for small-molecule inhibitors (not item-specific)
Base buffers: HEPES (pH 7.2–7.5), Tris (pH 7.5–8.0), or PBS are common starting points for biochemical assays. Match buffer to target stability and assay readout.
Co-solvent limits: Keep DMSO at a constant low percentage across wells (commonly 0.1–1.0% v/v; verify tolerance for your system). Prepare matched vehicle controls.
Ionic strength and additives: Include 100–150 mM NaCl for many protein targets to reduce non-specific interactions. Add 0.01–0.05% non-ionic detergent (e.g., Tween‑20) to limit aggregation-based interference, if compatible with the assay.
Metal ions and chelators: If the target is metalloenzyme-related, ensure appropriate metal content or chelators (e.g., 1 mM MgCl2 for ATPases; avoid EDTA where metal cofactors are required). Tailor to the biology of your system.
Adsorption mitigation: For hydrophobic molecules, add low levels of carrier protein (e.g., 0.1% BSA) only if compatible with the readout; verify that protein does not sequester the compound or alter activity.
Note: The above are general best practices; specific buffer compositions and pH optimization should be established empirically for your target. No item-specific buffer recipes are provided.
Green Alternatives
Context
This product is a research small molecule intended for screening and binding studies, not a process solvent or reagent used in bulk chemistry. Green substitution is therefore more about solvent choices for handling and assays than replacing the molecule itself.
Greener handling options (general guidance)
Stock solvent choice: If feasible in your assay, consider partially replacing DMSO with water-miscible, lower-toxicity co-solvents like glycerol or propylene glycol at low percentages; confirm compatibility with your targets and detection modalities.
Minimize solvent use: Work with concentrated stocks and small-volume dispensing (acoustic or positive-displacement) to reduce organic solvent consumption.
Waste reduction: Consolidate DMSO-containing waste streams and use microscale formats (384/1536-well plates) to lower per-assay solvent footprint.
Comparison (general, not item-specific)
DMSO vs. ethanol: DMSO provides broader solubility but may affect some enzymes at >1–2% v/v; ethanol is greener but often provides lower solubility and has volatility/evaporation concerns.
DMF/ACN: Useful for difficult compounds but less preferred from an EHS perspective; restrict to minimal amounts and ensure proper ventilation.
Procurement and lifecycle
Order amounts aligned with experimental need to minimize shelf life and potential disposal of expired materials. Consider aliquoted packaging to reduce rework and waste.
Pharmaceutical Uses
Item-specific pharmaceutical/formulation roles: Not specified for this item.
General context (not item-specific)
Research inhibitor compounds like this are commonly used as reference materials or tool molecules in preclinical discovery workflows (e.g., enzymology, receptor pharmacology, crystallography), but they are not pharmaceutical excipients and are not approved active ingredients.
If used as an analytical reference standard in regulated settings, users should confirm suitability (identity, purity, stability, and documentation) against internal or pharmacopeial requirements, where applicable.
Formulation considerations for research use
For in vitro work, prepare DMSO stock solutions and dilute into assay buffers within validated co-solvent limits.
For ex vivo or preclinical exploratory studies, any vehicle development (e.g., cosolvent systems, micellar vehicles, cyclodextrins) must be justified by internal validation; no item-specific vehicle guidance is provided here.
Compliance note
This product is supplied for research use only and is not intended for diagnostic or therapeutic applications. No claims are made regarding GMP compliance or pharmacopeial status.
Physical Properties
Item-specific physicochemical data
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: 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 literature/context for pyrazole-containing small molecules (not item-specific)
The pyrazole ring is aromatic and weakly basic at the ring nitrogen; actual pKa depends strongly on substitution and N‑alkylation pattern (literature, general trend only).
Many discovery compounds are supplied as solids with good solubility in DMSO and limited solubility in water unless ionizable substituents are present (general practice in screening collections).
Hygroscopicity, polymorphism, and hydrate/salt forms can significantly impact melting point and solubility; consult the specific CoA for this item to confirm form and purity.
Practical note
For initial handling when properties are unknown, preparing a small DMSO stock (e.g., 10–50 mM) and testing aqueous dilution tolerance is standard practice in assay development (general guidance).
Quality and Grades
Item-specific details
Grade/Purity: Moligand™ (as provided). Numerical purity, residual solvent profile, and related substances: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ typically signifies (general description of grade)
Moligand™ denotes a discovery/screening-grade small molecule suitable for biochemical, biophysical, and cell-based screening, SAR, and reference control experiments in research. This grade emphasizes identity confirmation and practical assay suitability.
Typical documentation delivered: Certificate of Analysis (CoA) with identity verification (e.g., 1H NMR/LC–MS/HPLC) and stated purity by an appropriate method. Specific test methods and acceptance criteria are item-dependent; confirm on the CoA.
Stabilizers and additives
Stabilizers/antioxidants/salts: Not specified for this item; refer to CoA/Spec Sheet. If present, stabilizers will be declared on the CoA due to potential assay interference.
Implications for use
For quantitative pharmacology, crystallography, or orthogonal confirmation assays, verify purity, salt form, and water content directly from the batch CoA. If ultra-low UV background or metal content is critical, contact Technical Support for batch-specific data.
Release testing and reproducibility
Each lot should be re-qualified against internal specifications. For reproducible screening, retain lot numbers and consider aliquoting to minimize freeze–thaw and headspace oxygen exposure for sensitive chemotypes.
Reaction and Applications
Item-specific synthetic reaction roles: Not specified; this item is provided as a research ligand/inhibitor rather than a general synthetic reagent.
Research applications (general, not item-specific)
Biochemical assays: Use as a test article in enzyme or receptor activity assays for hit validation or SAR ranking.
Biophysical characterization: Suitable for binding studies by SPR, MST, ITC, DSF/thermal shift, or NMR ligand-observe methods. Maintain consistent DMSO content across samples.
Cell-based studies: Evaluate phenotypic or target-modulation effects in cell assays; first confirm cellular uptake/solubility/aggregation behavior and cytotoxicity windows.
Chemoproteomics/affinity capture: If derivatizable handles exist (unknown here), analogs can be adapted for probe development (e.g., photoaffinity/biotin tags). This concept is general; the present item’s compatibility is not specified.
Assay design considerations
Control compounds: Include negative controls and orthogonal chemotypes to mitigate false positives. Employ counterscreens to exclude aggregation (detergent-sensitive inhibition), redox cycling, or PAINS-like behaviors.
Stock management: Prepare single-use aliquots to avoid freeze–thaw. Record lot number and preparation details.
Note: No specific reaction conditions, catalysts, or named reactions are associated with this catalog item in the provided data.
Reaction Conditions
No item-specific reaction conditions are provided because this product is a finished small-molecule inhibitor rather than a reagent intended for use in named synthetic transformations.
General guidance (not item-specific) if derivatization is attempted after structure confirmation
Solvents: Polar aprotic solvents (DMF, DMSO, NMP, MeCN) are often suitable for N‑alkylation/acylation of pyrazoles; bases such as K2CO3 or Cs2CO3 are commonly employed. Monitor for over-alkylation or ring opening under harsh conditions.
Cross-coupling (if aryl halide handles are present): Pd-catalyzed Suzuki–Miyaura or Buchwald–Hartwig couplings in toluene/MeOH or dioxane/water at 60–100°C are frequently used; base selection (K3PO4, Cs2CO3) and ligand choice are substrate-dependent. These are literature-general conditions.
Protection strategies: Where multiple nucleophilic sites exist, temporary protection of the pyrazole N (e.g., SEM, MOM) may be considered; deprotection conditions should avoid hydrolyzing sensitive substituents. This is general guidance only.
Important
Do not undertake derivatization or scale-up without the exact structure, stability profile, and safety data. The above are general literature practices and are not specific to this item.
Safety and Handling
GHS and hazard information (item-specific)
Signal word: Not specified for this item; refer to SDS.
Hazard statements (H-phrases): Not specified for this item; refer to SDS.
GHS classification/pictograms: Not specified for this item; refer to SDS.
General safety guidance for small-molecule research compounds (not item-specific)
PPE: Wear lab coat, safety glasses, and appropriate chemical-resistant gloves. Avoid inhalation of dust or aerosols; handle powders in a fume hood or ventilated enclosure.
Incompatibilities: Until specific functional groups are known, avoid strong oxidizers, strong acids/bases, and reducing agents. Segregate from foodstuffs and incompatible chemicals.
First aid overview: If on skin, wash with soap and water. If in eyes, rinse with water for several minutes and seek medical attention. If inhaled, move to fresh air. If ingested, rinse mouth and seek medical attention. Follow site SOPs.
Spill/accidental release: Avoid raising dust; sweep up with minimal agitation and dispose per institutional and local regulations. For solutions, absorb with inert material.
Fire safety: Many organic small molecules are combustible; use CO2, dry chemical, or foam. Cool containers with water spray. Combustion may produce COx/NOx.
Peroxide formation and special risks
No ether functionality or special hazards are specified for this item. Without detailed structure, apply general caution and review the SDS before scale-up or heating.
Always consult the product-specific SDS as the authoritative source for hazards, handling, and disposal.
Solvent Selection
Item-specific solvent compatibility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule inhibitors with heteroaromatic cores (not item-specific)
Primary stock solvent: DMSO is the default for discovery compounds due to wide solubilizing power and assay compatibility at low percentages. Start by attempting 10–50 mM stock in anhydrous DMSO.
Aqueous dilution: Many assays tolerate 0.1–1% v/v DMSO; some tolerate up to 2%. Determine tolerance in your specific assay system and keep DMSO constant across wells.
Alternative co-solvents: If DMSO is problematic, consider DMF, ethanol, or acetonitrile for intermediate stocks, followed by rapid dilution into buffer. Verify assay and biological system compatibility.
Buffers: Use physiological buffers (e.g., HEPES, PBS) with a small amount of a co-solvent if needed. Include non-ionic surfactants (e.g., 0.01–0.05% Tween‑20 or Pluronic F‑68) to limit aggregation artifacts, as appropriate for the assay.
Selection considerations
If the compound is weakly basic (typical for certain pyrazoles), modest solubility gains may occur in slightly acidic aqueous media; conversely, weak acids dissolve better in slightly basic media. Do not adjust pH without understanding the compound’s ionization behavior; confirm with small-scale tests.
Avoid strong acids/bases or nucleophiles that may degrade sensitive functionalities (unknown for this item).
Storage and Reconstitution
Item-specific storage
Storage conditions: Room temperature (as provided). Protect from moisture and direct sunlight. Keep container tightly closed.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance/form: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution (general best practices; not item-specific)
Solvent: Prepare a concentrated stock solution in anhydrous DMSO (e.g., 10–50 mM) unless the CoA specifies otherwise. Filter through a 0.22 µm PTFE filter if particulate is observed.
Aliquoting: Dispense into single-use aliquots (e.g., 10–50 µL) in inert, low-bind tubes to minimize freeze–thaw and adsorption losses.
Storage of solutions: Store DMSO stocks at −20°C to −80°C, desiccated, and protected from light. Allow to equilibrate to room temperature before opening to avoid moisture ingress; promptly recap.
Aqueous working solutions: Prepare fresh on the day of use. Maintain constant co-solvent percentages across controls and test conditions.
Stability
Explicit stability/shelf-life data: Not specified for this item; refer to CoA/Spec Sheet. If stability is critical, verify by periodic LC–MS/HPLC.
Research use note
For research use only. Not for human or veterinary use.
Structure and Identity
SKU: B608166
Product Name: BMS pyrazole inhibitor 7f
CAS: B608166 (catalog identifier; not a standard CAS RN)
InChIKey: 185178 (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 notes
Item-specific structural features: Not specified in the provided Product Data.
Nomenclature inference (general chemistry knowledge): The name “BMS pyrazole inhibitor 7f” suggests a small-molecule inhibitor candidate from a Bristol‑Myers Squibb series bearing a pyrazole core. A pyrazole is a 5‑membered 1,2‑diazole ring; common substitution patterns include N‑substitution and aryl/alkyl substitution on the 3/4/5 positions. Exact substitution and stereochemistry for 7f are not provided here.
2D structure (descriptive, general): Pyrazole rings are planar, aromatic heterocycles with two adjacent nitrogens; one position typically bears an NH that can hydrogen-bond (unless N‑alkylated). Substitution on the ring modulates polarity and lipophilicity.
Identity assurance
Grade: Moligand™ (see Quality & Grades tab for context).
Category: Small molecules and compound libraries (小分子和化合物库).
Research use: For research use only.
Synthetic Utility
Item-specific synthetic roles: Not specified; the product is offered as a target molecule (screening inhibitor), not as a building block.
General chemistry perspective (not item-specific)
Pyrazole motifs are prevalent in medicinal chemistry. When derivatization is desired for SAR, common transformations include:
N‑alkylation or N‑acylation at the pyrazole nitrogen (if NH is present).
Electrophilic aromatic substitution or cross-coupling on aryl substituents appended to the pyrazole (when suitable handles exist).
Installation of solubilizing groups (morpholine, piperazine, sulfonamide) to modulate ADME properties.
If the supplied compound bears functional handles (unknown here), it could in principle be elaborated to photoaffinity or reporter-tagged probes for target identification; this is a general strategy and not a specification for this item.
Caveats
Without the exact structure, no specific reactivity, protecting-group strategy, or named synthetic disconnections can be recommended for this item. For synthetic route design or analog generation, obtain the detailed structure and characterization from the CoA or associated literature before planning transformations.
Target Specificity
Item-specific target, selectivity, and binding data: Not specified for this item.
Notes
No antigen/epitope/clone information applies; this is a small-molecule research compound, not an antibody or biologic.
If you require target engagement metrics (IC50, Ki, KD) or selectivity panels, please consult the CoA or contact Technical Support with the lot number. Absent item-specific data, users should generate target-specific characterization under their assay conditions.
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