AG-12286 - ≥98% , CAS No.486414-35-1

CAS: 486414-35-1 Cat. No.: A970489 Summenformel: C₂₂H₂₃F₂N₅O₂S Molekulargewicht: 459.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C[C@H](CN(C)C)NC(=O)C1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=C(C=CC=C3F)F)N
• IUPAC Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2R)-1-(dimethylamino)propan-2-yl]benzamide
• InChIKey: KFWFBALDPSVAFT-GFCCVEGCSA-N
• INCHI: 1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m1/s1
• Molekulargewicht: 459.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzamides 2,4,5-trisubstituted thiazoles Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes 2-amino-1,3-thiazoles Aryl fluorides Imidolactams Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organofluorides Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzamide - Benzoic acid or derivatives - 2,4,5-trisubstituted 1,3-thiazole - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - 1,3-thiazolamine - Aryl fluoride - Aryl halide - 1,3-thiazol-2-amine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azole - Vinylogous amide - Vinylogous halide - Thiazole - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• External Descriptors: Not available

Data sources

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.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 459.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 459.154 Da
• Monoisotopic Mass: 459.154 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 640.000
• 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

Application Protocols

No tested application protocols are provided for this product. The following general procedures are commonly used for small-molecule library members.

• DMSO Stock Preparation: Weigh compound quickly to minimize atmospheric exposure. Dissolve to 10–50 mM in anhydrous DMSO, vortex/sonicate briefly. Record mass and volume precisely to calculate concentration.
• Serial Dilution (microplate): Prepare half-log or 3-fold serial dilutions in DMSO or buffer-compatible media. Aim for final assay DMSO ≤0.5–1% v/v. Mix thoroughly at each step to avoid carryover errors.
• Stability Check: After 24–48 h at room temperature or 4°C, analyze by HPLC (2–3 wavelengths) to assess decomposition or adsorption losses.
• Working Solutions: Immediately before use, dilute stocks into assay buffer under vigorous mixing to reduce precipitation. Filter if compatible with assay.

Please refer to your internal SOPs and the compound’s SDS/CoA for any item-specific instructions.

Biological Roles

No biological function, pathway association, or target information is provided for AG-12286 in the product data. As a general small-molecule library member, it may be used to probe biological systems in discovery settings, but item-specific biological roles cannot be assigned here.

General considerations for researchers:

• If used in cellular assays, determine cytotoxicity windows and solvent tolerance (DMSO %) in your cell line of interest prior to hypothesis testing.
• Assess potential assay interference (autofluorescence, redox activity, detergent-like behavior) with appropriate counter-screens.
• If structural information becomes available, you may compute in silico properties (cLogP, TPSA, pKa) to anticipate permeability, efflux liabilities, and protein binding.

Data needs for biological annotation:

• Confirmed structure (SMILES/InChI) and stereochemistry.
• Lot-specific purity and identity (HPLC/HRMS/NMR).
• Preliminary activity data (IC50/EC50, selectivity) from your internal screening, if any.

Note: In the absence of target data, AG-12286 should be treated as a non-annotated chemical probe candidate for research use only.

Buffer Applications

This product is not a buffer or buffering component. However, small-molecule screening typically involves dissolution in organic solvents followed by dilution into aqueous buffers.

Practical guidance (general):

• Prepare a high-concentration DMSO stock (e.g., 10–50 mM), then dilute into assay buffers such as PBS (pH 7.2–7.4), HEPES (pH 7.0–7.6), or Tris (pH 7.0–8.0) keeping final DMSO ≤0.5–1% v/v as assay permits.
• To mitigate precipitation upon dilution, add compound stock slowly with mixing, and consider adding a small amount of a co-solvent (0.1–0.5% Tween-80 or Pluronic F-127 only if compatible and validated for the assay).
• Filter final working solutions with 0.22 µm filters for optical/biochemical measurements, unless adsorption losses are prohibitive.

No item-specific pKa or solubility data are provided; therefore, buffer selection should be based on your assay biology and empirical solubility testing.

Green Alternatives

Without a defined structure or intended solvent/reaction context, green chemistry substitution is case-dependent. The following general guidance may help minimize environmental impact when working with small-molecule libraries.

• Prefer DMSO or ethanol over halogenated solvents for stock solutions where compatible.
• For extractions/purifications, consider ethyl acetate, isopropanol, MEK, 2-MeTHF, or cyclopentyl methyl ether (CPME) as greener alternatives to DCM or chloroform, subject to compound solubility and stability.
• For chromatographic purification, explore normal-phase to reversed-phase workflows with aqueous-organic systems (water–acetonitrile or water–methanol) to reduce use of nonpolar hydrocarbons.

Tradeoffs (general):

• 2-MeTHF/CPME: improved safety and life-cycle metrics vs THF/Et2O; may alter solubility/selectivity.
• Ethyl acetate vs DCM: lower toxicity and environmental persistence but higher boiling point and sometimes inferior phase disengagement.

Operational tips:

• Minimize solvent volumes by microplate-based assays and miniaturized reactions.
• Implement in-line solvent recovery and vapor capture for volatile organics.

Since AG-12286 is a screening compound, the greenest approach often centers on small-scale use, judicious solvent selection, and efficient analytical methods. Specific greener substitutions should be re-evaluated once the compound’s solubility and stability profile are known.

Pharmaceutical Uses

No pharmaceutical excipient role, compendial status, or formulation specification is provided for this item. AG-12286 is offered for research use only and is not intended for human or veterinary use.

General formulation notes for research compounds:

• If used in pre-formulation studies (non-clinical), characterize solubility across pH, stability (oxidative, photolytic, hydrolytic), and polymorphism where relevant.
• Typical research vehicles include PEG400, Captisol, Kolliphor EL/HS 15, propylene glycol, and cosolvent systems (EtOH/PEG/saline), but compatibility depends on the compound’s properties, which are not provided here.

Regulatory note:

• No pharmacopeial monograph or GMP grade is indicated. Do not use for drug product manufacturing or administration.

Physical Properties

Item-specific physical constants are not provided in the current listing. The following fields are therefore left as unspecified.

• 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.
• Refractive Index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. (For library compounds, DMSO stock solutions are commonly used; verify experimentally.)
• LogP / LogD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.

Literature/computed values:

• Not provided due to absence of structure and to avoid introducing non-item-specific estimates. If the PubChem record (CID 11259686) is consulted, typical descriptors (cLogP, TPSA, HBD/HBA) may be available, but these are not reproduced here.

Practical guidance (general):

• For unknown solids, begin solubility screening with dry, anhydrous DMSO, DMF, MeOH, and acetonitrile, then dilute into aqueous buffers containing 0.1–1% cosolvent as assay permits. Filter (0.22 µm PTFE) if particulate remains.
• Record actual solution concentration by weight or quantitative NMR if the compound has limited extinction coefficients.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

Context for professional users:

• In small-molecule libraries, purity is often established by HPLC/UPLC area% with orthogonal confirmation (HRMS, 1H NMR). If your application is bioassay-sensitive, request the latest CoA indicating analytical method, chromatographic conditions, and reference standards.
• If stabilizers or counterions are used, they can impact solubility and assay readouts. No stabilizer or salt form is specified for this item; confirm prior to use.
• For sensitive spectroscopic or biological assays, ensure lot-specific data include: residual solvent levels, water content (Karl Fischer), and verification of structural identity.

What the grade means (general guidance):

• Screening/Library grade typically supports hit-finding and phenotypic screens; for SAR and lead optimization, users may require re-purification or resynthesis to medicinal-chemistry standards.
• Analytical/Reagent grades emphasize defined impurity limits and may include UV cutoff data for chromatographic applications. Such specifications are not listed for this product.

Recommendation:

• Prior to critical experiments, acquire the CoA and, if necessary, perform in-house QC (NMR, HRMS, HPLC at multiple wavelengths) to confirm suitability.

Reaction and Applications

Manufacturer application notes are not provided. As a member of a small-molecule/compound library, AG-12286 is typically used in discovery workflows rather than as a general reagent or building block.

Common research applications (general for library compounds):

• High-throughput screening (HTS) and fragment/candidate testing in biochemical or cell-based assays to identify activity profiles.
• Target deconvolution and phenotypic profiling when paired with chemoproteomics or transcriptomic readouts (subject to structure availability and suitable tags/handles).
• Assay development/validation: Establishing dynamic range, Z’ factor, and interference testing (e.g., redox activity, fluorescence quenching) using compound panels.

Practical considerations:

• Prepare concentrated DMSO stocks (e.g., 10–50 mM), verify solubility by visual inspection and, when possible, HPLC area% stability over assay duration.
• Evaluate assay interference liabilities (PAINS substructures, aggregation, autofluorescence) if structural information becomes available.
• Use low-binding plastics for hydrophobic molecules to minimize adsorption.

Note: No specific reactivity, functional group chemistry, or synthetic role is stated for this item. If you plan to employ it as a reagent or scaffold in synthesis, request the structural file and lot-specific purity before designing routes.

Reaction Conditions

No reaction condition guidance is possible without structural and functional group information. This product is not positioned as a reagent with standard conditions.

General notes if experimentation is pursued:

• Start with small scale trials (≤0.05 mmol) to assess stability in common media (acidic, basic, oxidative, reductive) and solvents (DMSO, MeOH, ACN, THF).
• Track reactions by UPLC/HPLC and LC–MS to detect degradation or rearrangements.
• Control temperature carefully and avoid prolonged heating until thermal stability is confirmed by DSC/TGA.

For purification, test both normal-phase (hexanes/EtOAc or toluene/EtOAc) and reversed-phase (water/ACN or water/MeOH with 0.1% formic acid) depending on polarity, once known.

Safety and Handling

Safety data are not specified for this item; consult the SDS for authoritative guidance. The following are general laboratory precautions for small-molecule research reagents.

• GHS Classification / Pictograms / H-Statements: Not specified for this item; refer to SDS.
• Signal Word: Not specified for this item; refer to SDS.

General precautions:

• Handle in a fume hood to avoid inhalation of dusts, mists, or vapors.
• Wear appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves (e.g., nitrile). For potential skin/eye irritants, consider splash goggles and sleeves.
• Avoid contact with oxidizers, strong acids/bases until compatibility is known. Store away from foodstuffs and incompatible chemicals.

First-aid overview (general):

• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
• Inhalation: Move to fresh air; obtain medical attention if symptoms occur.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical advice.

Spill & disposal:

• For small spills, absorb with inert material (vermiculite), collect in a sealable container for hazardous waste disposal per institutional and local regulations.

Special risks:

• Specific hazards (sensitization, photosensitivity, etc.) are unknown for this listing; verify using SDS and test on small scale first.

Always defer to the current SDS and institutional EHS guidelines.

Solvent Selection

Compound-specific solvent behavior is not provided. The guidance below reflects common practice for small-molecule library compounds.

• Primary stock solvent: Anhydrous DMSO is generally preferred for small-molecule screening stocks due to broad solvency and assay compatibility at low final % (typically ≤0.5%).
• Secondary options: DMF, acetonitrile, methanol, and ethanol; consider solubility/assay tolerance tradeoffs. Water-miscible cosolvent blends (e.g., DMSO:water 1:1) can assist dissolution.
• Nonpolar options (if needed): THF, 2-MeTHF, ethyl acetate, MTBE, or toluene for processing or purification; verify stability.
• Buffer compatibility: After dissolving in organic solvent, dilute into assay buffers (PBS, HEPES, Tris) maintaining a final organic fraction within assay-validated limits.

Small comparison (general):

• DMSO: highest solvency; can affect enzyme kinetics above ~1% v/v.
• ACN: low viscosity, rapid drying; may denature proteins at modest %.
• MeOH/EtOH: protic; may interfere with H-bonding in binding assays.

Practical tips:

• Warm gently (25–40°C) and vortex/sonicate to aid dissolution; avoid prolonged heating.
• Filter through 0.22 µm PTFE prior to sensitive applications.
• Record the actual final concentration using gravimetry or qNMR where solubility is uncertain.

Storage and Reconstitution

• Storage Conditions (item-specific): Room temperature (per Product Data). Protect from excessive heat, light, and moisture until further guidance is available from the CoA/SDS.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for small-molecule library compounds:

• Store in tightly closed containers with desiccant and, if possible, under inert atmosphere (argon/nitrogen) to limit hydrolysis/oxidation.
• For long-term archiving, aliquot into amber vials or 96/384-well plates with low-dead-volume seals to minimize freeze–thaw/evaporation cycles.
• If hygroscopic or unstable (unknown here), consider 2–8°C storage; verify no crystallization/oiling occurs.

Reconstitution (general):

• Dissolve in anhydrous DMSO to prepare a 10–50 mM stock. Vortex/sonicate and inspect for clarity. If insoluble, try DMF, MeOH, or ACN, then dilute into buffer as needed.
• Record the exact concentration gravimetrically or by qNMR when feasible.

Research use only: This product is intended exclusively for laboratory research. Consult the CoA and SDS for lot-specific handling and storage details.

Structure and Identity

Brief overview: AG-12286 (SKU A970489) is listed as a small-molecule library compound. Detailed structural identifiers are not provided in the product data.

• SKU: A970489
• Product Name: AG-12286
• CAS: 486414-35-1 (item-specific)
• PubChem CID: 11259686 (item-specific)
• InChIKey: 179044 (item-specific; truncated/short form 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 features (general note):

• The functional groups, ring systems, stereochemistry, and 2D depiction cannot be summarized because no structural string (SMILES/InChI) or depiction is provided in the current listing.
• If you require structural confirmation, please consult the CoA/SDS or request the structural file (SDF/Mol) from Aladdin Scientific support.

Data provenance:

• All item-specific identifiers above reflect the provided Product Data. No additional structure-derived properties are reported here to avoid speculation.

Synthetic Utility

With no disclosed structure, functional groups, or reactivity profile, specific synthetic applications of AG-12286 cannot be described.

General guidance if used as a synthetic intermediate or scaffold (contingent on structure):

• Verify functional group tolerance and stability (acid/base, redox, heat) before route planning.
• Acquire or generate a full set of spectroscopic data (1H/13C NMR, HRMS, IR) and, if stereochemistry is relevant, chiroptical or chiral HPLC data.
• If derivatization is intended, identify handles (halides, boronates, amines, acids) to enable cross-coupling, amidation, or SNAr, as applicable.

Until structural data are available, treat AG-12286 primarily as a screening/assay compound rather than as a general synthetic reagent.

Target Specificity

No target, enzyme, receptor, or pathway specificity is provided for AG-12286. There are no item-specific biological targets or binding data in the Product Data.

If target engagement studies are planned:

• Employ orthogonal assays (biochemical vs biophysical such as SPR, ITC, DSF) and counter-screens against close homologs.
• Confirm on-target effects using genetic tools (siRNA/CRISPR) and structure–activity relationships once analogs are available.

All findings should be considered preliminary chemical biology data until confirmed across methods and lots.