AZ12419304 - Moligand™ , CAS No.A607831

CAS: A607831 Cat. No.: A607831 PubChem CID: 16750158

GRADE & PURITY Moligand™

Synonyms

AZ 12419304;AZ-12419304

Storage

Room temperature

Specifications

Synonyme

AZ 12419304;AZ-12419304

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

• Kanonisches Lächeln: O=C(c1ccc(c(c1)Nc1ccc2c(c1)c(=O)n(cn2)C)C)Nc1ccnc(c1)C(F)(F)F
• IUPAC Name: 4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]-N-[2-(trifluoromethyl)pyridin-4-yl]benzamide
• InChIKey: QOTCLGLPFWDADD-UHFFFAOYSA-N
• INCHI: 1S/C23H18F3N5O2/c1-13-3-4-14(21(32)30-16-7-8-27-20(11-16)23(24,25)26)9-19(13)29-15-5-6-18-17(10-15)22(33)31(2)12-28-18/h3-12,29H,1-2H3,(H,27,30,32)
• Isomere SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=NC=C2)C(F)(F)F)NC3=CC4=C(C=C3)N=CN(C4=O)C
• PubChem CID: 16750158

Application Protocols

No tested applications or recommended dilutions are provided for AZ12419304 in the Product Data.

• General protocol guidance for small-molecule screening (not item-specific):
  • Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM, vortex, sonicate briefly, and filter (0.2 µm PTFE) if needed. Record exact concentration by weight or quantitative NMR/UV when feasible.
  • Working solutions: Prepare serial dilutions in assay buffer immediately before use. Keep final DMSO ≤0.1–1% v/v depending on assay tolerance.
  • Controls: Include vehicle control (matching DMSO), positive/negative controls where applicable, and test for compound interference (fluorescence/absorbance, detergent sensitivity, redox activity).
  • Plate handling: Use low-binding plates and tips to reduce adsorption. Seal plates to limit evaporation; equilibrate to assay temperature.
  • Data integrity: Track lot/aliquot IDs and preparation timestamps; perform replicate dose–response to confirm potency.

Consult the CoA/Spec Sheet for any item-specific notes if available.

Biological Roles

Item-specific biological targets, pathways, or modes of action are not provided for AZ12419304. No target specificity or mechanism data are included in the Product Data.

• What is known from Product Data:

  • Category: Small molecules and compound libraries (discovery context).
  • Research Use Note: For research use only.

• General considerations for library compounds (not item-specific):

  • A compound with an AZ-style identifier may have been explored as a ligand/modulator in enzyme, receptor, ion channel, transporter, or epigenetic target classes. Without disclosed structure or assay data, no inference about its biological role should be made.
  • Off-target activity, aggregation, redox cycling, or fluorescence interference can confound screening results. Employ counter-screens (e.g., detergent controls, redox/PAINS filters, orthogonal assays) to validate hits.
  • Physicochemical properties (pKa, logD, polar surface area) strongly influence permeability and apparent potency; obtain or measure these for AZ12419304 when possible.

• Practical next steps:

  • If a biological role is suggested by your internal data, corroborate with orthogonal assays and dose–response curves, and confirm compound identity/purity by LC–MS/NMR.
  • Consider metabolite identification and stability testing in the relevant biological matrix if used beyond primary screening.

In summary, no item-specific biological role is available; refer to the CoA/Spec Sheet or project-specific disclosure.

Buffer Applications

This product is a small-molecule library compound and is not a buffering agent. No item-specific acid/base parameters (pKa) or buffer recipes are provided.

• Practical guidance (general, not item-specific):
  • Prepare assay working solutions in established biological buffers (e.g., PBS, HEPES, MOPS) validated for your assay. Maintain final organic solvent (e.g., DMSO) at levels tolerated by the system.
  • If AZ12419304 is ionizable (unknown), pH can influence solubility and activity; perform solubility checks across relevant pH values.

For buffer formulation details and capacities, consult standard buffer references; this product itself does not serve as a buffer component.

Green Alternatives

Because AZ12419304 is a discovery-library compound rather than a process solvent or bulk reagent, “green alternatives” pertain mainly to solvent systems and handling practices used during stock preparation and assays. Item-specific properties are not provided; apply the following general principles.

• Prefer greener solvent systems when feasible:

  • Replace DMF/NMP with ethanol, isopropanol, or water where solubility permits.
  • Use acetonitrile sparingly; consider ethanol as an LC-compatible modifier for some methods.
  • Limit DMSO concentration in working solutions to the minimum compatible with solubility and assay performance.

• Reduce solvent usage and waste:

  • Prepare higher-concentration DMSO stocks to minimize total solvent volume, then dilute immediately before use.
  • Employ microplate formats and acoustic dispensing to reduce dead volume and plastic waste.

• Stability and storage practices that lower environmental burden:

  • Aliquot to avoid repeated freeze–thaw of DMSO stocks, thereby reducing discards from degraded material.
  • Use amber vials or protect from light if the compound is chromophoric; confirm need via CoA.

Illustrative comparison (general, not item-specific):

• DMSO vs ethanol for stock prep:
  • DMSO: broad solubilization, excellent chemical compatibility; higher environmental persistence, dermal permeation risk.
  • Ethanol: greener, lower toxicity; limited solubilization for hydrophobic/neutral heterocycles.

Always confirm solubility, stability, and assay compatibility for AZ12419304 before adopting an alternative system.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing use is provided for AZ12419304 in the Product Data. This item is distributed as a research compound within a small-molecule library offering.

• Research-only note:

  • For research use only. Not for human or veterinary use, clinical diagnostics, or as an API/excipient.

• General considerations for formulation studies (not item-specific):

  • If used in preclinical research assays, small volumes of DMSO or ethanol stocks are commonly diluted into aqueous systems. Assess precipitation and adsorption to plastics or filters.
  • For any advanced formulation experiments (e.g., nanoemulsions, cyclodextrin complexes) to modulate solubility, first obtain structural information and stability data from the CoA.

No claims are made regarding therapeutic indications, dosage forms, or regulatory acceptance.

Physical Properties

Item-specific physicochemical constants are not available in the Product Data.

• Item-specific (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.

• Typical properties for library screening solids (general literature guidance, not item-specific):

  • Physical state: Often solid or film-forming solid; some library items may ship as DMSO solutions.
  • Solubility: Frequently soluble in DMSO (10–50 mM stock, literature). Aqueous solubility varies widely depending on ionizable groups and lipophilicity.
  • LogP/logD: Commonly in the range logP 1–4 for drug-like sets (literature), but may fall outside.
  • Melting point and thermal behavior: Broadly variable; do not assume purity or polymorph without CoA/DSC data.
  • UV-vis: Many heteroaromatic screening compounds absorb 200–350 nm; exact spectra require measurement.

• What to do in practice:

  • Verify exact BP/MP, density, refractive index, pKa, logP/logD, and aqueous solubility with the CoA/Spec Sheet or by in-house measurement.
  • For stock preparation, begin with DMSO; if insoluble at target concentration, use co-solvent systems (e.g., DMSO:H2O, DMSO:buffer, or DMSO:MeOH) and confirm clarity and stability over the intended assay time.

Note: Do not treat any of the above as specifications. Where a numeric value is required for validation, it is Not specified for this item; refer to CoA/Spec Sheet.

Quality and Grades

• Item-specific grade (from Product Data):

  • Grade/Purity: Moligand™

• What Moligand™ signifies (program-level description; not a specification):

  • Moligand™ denotes a curated small-molecule/ligand library offering intended for discovery, screening, and probe development workflows. Compounds are typically suitable for high-throughput screening (HTS), biochemical and cell-based assays, and mechanistic studies, subject to user validation.

• Implications for users:

  • Identity and purity: Exact purity thresholds, impurity profiles, and residual solvent limits are Not specified for this item; refer to CoA/Spec Sheet. Verify fitness-for-purpose in your assay context.
  • Documentation: For regulated environments or data packages, request CoA (purity assay method, e.g., HPLC/LC–MS), structural confirmation (NMR/MS), and, where relevant, salt/solvate state and counterion content.
  • Form: Appearance, mass per vial, and if provided as solid vs solution are Not specified for this item; confirm prior to experiment planning.
  • Stabilizers/additives: Not specified for this item; refer to CoA/Spec Sheet.

• Recommended QC on receipt (general best practice):

  • Confirm identity by LC–MS; check purity by HPLC/UPLC with UV and/or MS detection.
  • Establish a reference spectrum (1H NMR in DMSO‑d6/CDCl3 as appropriate) for internal tracking.
  • Record hygroscopicity/solubility observations, and verify concentration of DMSO stocks by UV or quantitative NMR if needed.

Reaction and Applications

This product is positioned as a small-molecule library member (Moligand™). It is not primarily offered as a synthetic reagent, and no reactive functional group information is provided.

• Item-specific application notes (from Product Data):

  • Manufacturer Applications: Not specified for this item.

• Research usage context (general, not item-specific):

  • High-throughput screening (HTS) in biochemical or cell-based assays as a putative ligand or modulator.
  • Mechanistic probes in target validation, chemogenomic profiling, or phenotypic screening.
  • Reference compound for SAR benchmarking where the structure and provenance are disclosed under appropriate agreements.

• If employing in reactions (not typical here):

  • Without structural data, do not assume compatibility with air/moisture, bases, acids, or redox conditions.
  • Perform a microscale compatibility check if derivatization or immobilization is intended.

• Practical considerations:

  • Validate concentration (e.g., by quantitative 1H NMR in DMSO‑d6 with internal standard) for reproducible dose-response curves.
  • Confirm chemical stability under assay conditions (pH, temperature, light) by LC–MS time-course to avoid misattributing activity to degradants.

For detailed, target-specific applications, consult the CoA/Spec Sheet and any accompanying discovery data package.

Reaction Conditions

No structure or reactivity data are provided; therefore, no item-specific reaction conditions can be recommended for AZ12419304.

• If derivatization is contemplated (general, not item-specific):
  • Start with micro-scale scouting across mild conditions (ambient temperature, neutral to slightly basic pH for nucleophiles, or Pd-catalyzed cross-coupling if aryl halides are present).
  • Use dry, oxygen-free conditions for air/moisture-sensitive motifs (if identified), and monitor by LC–MS/UPLC.
  • Typical solvents for diverse transformations include acetonitrile, THF/2‑MeTHF, DMF/DMA, toluene, dioxane, ethanol; choose based on functional group compatibility and green metrics.

Because the compound is sold for screening and not as a reagent, focus primarily on assay preparation and stability rather than synthetic transformations unless you have structure confirmation from the CoA/Spec Sheet.

Safety and Handling

• Item-specific hazard data (from 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 for small-molecule screening compounds (not item-specific; follow your institutional EHS and SDS):

  • PPE: Safety glasses, lab coat, and appropriate chemically resistant gloves (e.g., nitrile). Use in a chemical fume hood to avoid inhalation of dusts/aerosols or solvent vapors.
  • Avoid exposure: Prevent skin/eye contact and inhalation. Avoid ingestion and injection.
  • Handling: Minimize dust generation. For DMSO solutions, assume enhanced dermal transport; avoid skin contact.
  • Incompatibilities: Unknown for this item; segregate from strong oxidizers/reductants and reactive acids/bases until specific data are available.
  • First aid (general):
    • Skin: Wash with soap and water. Remove contaminated clothing.
    • Eyes: Rinse with water for several minutes; remove contact lenses if easy.
    • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
    • Ingestion: Rinse mouth; seek medical advice.
  • Spill response: Absorb with inert material, collect in labeled container, and clean area with suitable solvent/detergent while controlling exposures. Dispose per local regulations.
  • Fire safety: If formulated in organic solvent, treat as flammable; use CO2, dry chemical, or foam as appropriate.

Always consult the product’s SDS for authoritative safety, toxicity, environmental, and disposal guidance.

Solvent Selection

Item-specific solubility is not provided. The guidance below is general for small-molecule library compounds and should be verified experimentally for AZ12419304.

• Starting point for assay stocks:

  • DMSO is the default solvent for discovery compounds; prepare 10–50 mM stocks where solubility permits. Filter (0.2 µm) if particles persist.

• Co-solvent strategies (general):

  • If DMSO solubility is limited, consider DMF or NMP for primary dissolution, then back-dilute into DMSO.
  • For aqueous working solutions, limit final DMSO to ≤0.1–1% v/v for sensitive cell assays; use surfactants (e.g., 0.01–0.05% Tween 80) only if assay-compatible.
  • Buffer with 10–50 mM HEPES or PBS to maintain pH during dilutions; pre-warm to 25–37 °C to aid dissolution.

• Polarity and miscibility (general literature context):

  • DMSO, DMF, and NMP: polar aprotic, fully miscible with water and many organics; excellent for diverse heterocycles.
  • Methanol/ethanol: useful co-solvents; watch for precipitation upon aqueous dilution.
  • Acetonitrile: good for LC compatibility; weaker for highly lipophilic solids.

• Practical tips:

  • Sonication and gentle heating (≤40 °C) can accelerate dissolution; avoid prolonged heating of reactive motifs.
  • Assess precipitation after dilution by visual inspection and light scattering or Nephelometry when available.
  • Record exact solvent system in ELN for reproducibility.

All solvent choices should be confirmed against the specific structure once available from the CoA/Spec Sheet.

Storage and Reconstitution

• Item-specific storage (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 best practices for library compounds (not item-specific):

  • Solid form: Store tightly closed in a desiccator at ambient temperature away from direct light. If hygroscopic or light-sensitive (unknown), minimize exposure; consider amber vials and desiccant.
  • DMSO stock solutions: Prepare at 10–50 mM, aliquot into low-dead-volume, amber screw-cap vials or 96/384-well plates. Store at −20 to −80 °C for long-term stability unless CoA indicates room-temperature stability in DMSO.
  • Freeze–thaw: Avoid repeated cycles; use single-use aliquots. Thaw at room temperature, mix thoroughly, and inspect for precipitation or discoloration before use.
  • Aqueous working solutions: Prepare fresh before assays. Discard unused portions after the experiment unless stability has been demonstrated.

• Stability/compatibility notes:

  • Photolability and hydrolytic/oxidative sensitivity are unknown for this item. If critical, perform a short stability study by LC–MS under your assay conditions.

For any conflicting or superseding instructions, defer to the product’s CoA and SDS.

Structure and Identity

Item-specific identifiers provided are insufficient to uniquely define the chemical structure of AZ12419304.

• Item-specific (from Product Data):

  • Product name: AZ12419304 (research compound identifier)
  • SKU: A607831
  • CAS: A607831 (catalog placeholder; not a standard CAS format)
  • CID: 16750158 (PubChem CID as provided)
  • InChIKey: 302529 (not a valid InChIKey format)
  • 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: Not specified for this item; refer to CoA/Spec Sheet.

• Interpreting the designation:

  • “AZ” nomenclature commonly denotes an internal discovery ID used in chemical libraries. Without a structure (SMILES/InChI), stereochemistry, ring systems, and functional groups cannot be described.

• Guidance for users:

  • If you require definitive identity parameters (exact structure, formula, MW), request the current Certificate of Analysis (CoA) and/or Structure Disclosure under your screening agreement, where applicable.
  • Use the provided PubChem CID, if accurate for this item, to retrieve literature structural metadata; verify that the PubChem record matches the shipment’s CoA and labeling before use.
  • For cheminformatics workflows (registration, inventory), treat AZ12419304 as a library compound with undisclosed/unspecified structure until confirmed by source documentation.

Synthetic Utility

AZ12419304 is supplied as a Moligand™ discovery compound. Without a disclosed structure or functional group information, it is not positioned as a general synthetic building block in this catalog entry.

• Item-specific data enabling retrosynthetic or functional group planning: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (not item-specific):

  • If structural details become available and derivatization is intended, map reactive handles (e.g., aryl halides, amines, acids, alcohols) and assess compatibility with cross-coupling (Suzuki, Buchwald–Hartwig), amide couplings, or late-stage C–H functionalization.
  • Verify salt form/tautomer and stereochemistry to avoid unintended outcomes in derivatization.

Given current information, treat AZ12419304 as an assay ligand rather than a synthetic intermediate.

Target Specificity

No item-specific biological target, selectivity profile, or binding data are provided for AZ12419304 in the Product Data.

• Target name/epitope/clone/isotype: Not applicable; this is a small molecule, not an antibody or protein reagent.

If your internal program associates AZ12419304 with a specific target, document the assay conditions, controls, and orthogonal confirmation, and link them to the batch/lot information for reproducibility.