AZD8154 - Moligand™ , Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase cataly, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta;Inhi

CAS: A607886 Cat. No.: A607886 PubChem CID: 141754136

GRADE & PURITY Moligand™

Synonyms

AZD8154 | AZD-8154 | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one | MS-30088 | J5M3TCK9Y9 | GTPL11204 | AZD-8154 [WHO-DD] | Example 1 [WO2018055040A1] | Azd 81

Storage

Room temperature

Specifications

Synonymes

AZD8154 | AZD-8154 | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one | MS-30088 | J5M3TCK9Y9 | GTPL11204 | AZD-8154 [WHO-DD] | Example 1 [WO2018055040A1] | Azd 81

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta;Inhi

Noms et identifiants

• Sourires canoniques: C[C@H](N1Cc2c(C1=O)c(cc(c2)c1sc(nc1C)Nc1cccc(n1)N1CCCC1=O)S(=O)(=O)C)C1CC1
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
• InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
• INCHI: 1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
• Isomères SMILES: CC1=C(SC(=N1)NC2=NC(=CC=C2)N3CCCC3=O)C4=CC5=C(C(=C4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6
• PubChem CID: 141754136

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles 2,4,5-trisubstituted thiazoles Aminopyridines and derivatives Pyrrolidine-2-ones Imidolactams Benzenoids 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Sulfones Heteroaromatic compounds Lactams Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - 2,4,5-trisubstituted 1,3-thiazole - Aminopyridine - 1,3-thiazol-2-amine - Imidolactam - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyridine - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Sulfonyl - Sulfone - Pyrrolidine - Azole - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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

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PIK3C2A Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (139 Activities)

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Rattus norvegicus (775804 Activities)

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Mécanismes d'action

Application Protocols

No item-specific tested applications are listed. The following are general, widely used protocols for small-molecule library handling in biochemical or cell-based assays.

Typical DMSO stock preparation:

• Allow vial to equilibrate to room temperature in a desiccator.
• Weigh quickly in a fume hood; record exact mass.
• Add anhydrous DMSO to achieve the desired concentration (e.g., 10, 25, or 50 mM). Vortex until fully dissolved. Brief bath sonication may help.
• Optionally sterile-filter through 0.22 µm PTFE if sterility is required and adsorption is acceptable.
• Aliquot into low-bind microtubes or 96/384-well source plates. Seal tightly (heat seal or cap mats), label with concentration, batch/lot, and date.

Plate-based dosing (general):

• Use acoustic or pin-tool transfer for nanoliter additions to maintain low final DMSO (≤0.5–1% v/v).
• Include vehicle-only wells and appropriate positive/negative controls.
• Inspect for precipitation visually and by well-scanning absorbance if available.

Stability checks:

• Store master stocks protected from light and moisture. Avoid repeated freeze–thaw; use single-use aliquots.
• Periodically re-test purity by LC–MS/HPLC at the assay’s detection wavelength.

These procedures are generalized; adapt volumes and conditions to your assay format and institutional SOPs.

Biological Roles

Item-specific biological targets, pathways, or mechanisms for AZD8154 are not provided in the Product Data. No claims of pharmacology or efficacy are made here.

General considerations for small-molecule library members (non-clinical, research-only):

• Such compounds may be used to explore biochemical assay responses, cellular phenotypes, or pathway hypotheses, but definitive biological roles require experimentally validated target engagement and selectivity data.
• When investigating potential targets, incorporate orthogonal confirmation (e.g., CETSA/TPP, NanoBRET, SPR/ITC) and genetic tools (knockout/knockdown rescue) to deconvolute on-target from off-target effects.
• Establish solubility, permeability, and stability in the relevant biological matrix (buffer, serum-containing media) and monitor compound carryover or adsorption to plastics.
• Control for common confounders: fluorescence interference, redox cycling, PAINS motifs, and colloidal aggregation. Employ counterscreens and detergent controls as appropriate.

Note: Any putative biological function or target assignment for AZD8154 should be sourced from peer-reviewed literature or the supplier’s CoA/technical data. Absent such documentation, treat observed effects as preliminary and context-dependent.

Research Use Only: Not for diagnostic, clinical, household, or veterinary use.

Buffer Applications

AZD8154 is a research small molecule and is not a buffering reagent. No dedicated buffer system or pKa information is provided in the Product Data.

Practical notes for assay buffers (general):

• Prepare compound stocks in DMSO; dilute into assay buffer to a final DMSO content typically ≤0.5–1% v/v to maintain biological compatibility.
• Choose buffers that minimize compound precipitation and adsorption: HEPES, PBS, or Tris are common, with 0.01–0.05% nonionic surfactant when aggregation is suspected.
• If the compound is ionizable (to be determined from its verified structure), adjust buffer pH relative to predicted pKa to enhance solubility during working dilutions.

Since no compound-specific buffering properties are given, users should base buffer selection on the biological assay requirements and empirically confirmed solubility/stability of AZD8154 in the chosen medium.

Green Alternatives

While item-specific solvent and process conditions are not provided, greener choices can be adopted for dissolution, analysis, and any accompanying synthesis steps.

Greener solvent considerations (general):

• Prefer water-miscible, lower-toxicity solvents where feasible: ethanol, isopropanol, acetone, ethyl acetate (for workups/synthesis) in place of chlorinated solvents.
• For analytical chromatography, optimize for MeOH/H2O systems before using acetonitrile; reduce formic acid to the minimum effective modifier.
• For reaction development (if derivatization is explored), evaluate 2-MeTHF or cyclopentyl methyl ether (CPME) instead of THF/MTBE; consider propylene carbonate or dimethyl carbonate where compatible.

Illustrative comparison (general; not item-specific):

| Use case | Conventional | Greener alternative | Trade-offs | |---|---|---|---| | Stock prep | DMSO | Aqueous buffer with minimal DMSO (if soluble) | Risk of precipitation; requires ionization knowledge | | LC mobile phase | ACN/H2O + FA | MeOH/H2O + FA | Higher backpressure/longer run times | | Extraction | DCM | EtOAc or Me-THF | Selectivity differences; potential emulsions |

Operational tips:

• Minimize solvent volumes via high-concentration master stocks and precise liquid handling.
• Recycle high-purity solvents where permitted; adopt microplate formats to reduce waste.
• Quantify and report solvent usage to drive continuous reduction initiatives.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or clinical application is provided for AZD8154 in the Product Data. This product is supplied strictly for research use only and is not intended for human or veterinary applications.

General pre-formulation considerations for research compounds (non-clinical):

• Solubility screening across pH 2–9 (using cosolvents where necessary) to guide selection of enabling vehicles for in vitro or ex vivo studies.
• Early assessment of chemical stability (oxidation, hydrolysis, photolysis) to inform storage and handling.
• If salt formation is considered for research purposes, determine ionization sites from the confirmed structure and screen pharmaceutically acceptable counterions in small-scale tests; none are specified here for AZD8154.
• For in vitro dosing, maintain DMSO below assay-specific thresholds and validate that vehicle alone does not perturb readouts.

No claims are made regarding therapeutic utility, dosage, or clinical development. For any downstream translational work, obtain comprehensive CMC-quality data and comply with relevant regulatory guidance.

Physical Properties

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / Boiling point / Density / Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Item-specific solubility is not provided. For library compounds, initial dissolution is commonly attempted in anhydrous DMSO at 10–50 mM (general practice), followed by aqueous dilution with co-solvent if needed.
• pKa / logP / logD: Not specified for this item; refer to CoA/Spec Sheet. If required for assay design, compute from the structure obtained via CID 141754136 (literature/computational prediction) and verify experimentally.

General guidance (literature/practice; not item-specific specifications):

• Many drug-like small molecules show good solubility in DMSO and DMF, moderate solubility in MeOH/EtOH, and limited solubility in pure water unless ionizable.
• Hygroscopicity and polymorphism can affect apparent solubility and melting behavior; confirm with a small trial dissolution and DSC/TGA if formulation is critical.
• For plate-based work, pre-warm to ambient temperature and vortex/sonicate to aid dissolution. Filter (0.22 µm PTFE) only after verifying no adsorption losses.

Please consult the item’s CoA or SDS for authoritative, numerical physical data when available.

Quality and Grades

• Grade/Purity: Moligand™ (as provided). Specific purity and analytical specifications are not listed for this item; refer to CoA/Spec Sheet.

What Moligand™ typically implies (general information; not item-specific specifications):

• Moligand™ denotes research-grade small molecules curated for screening, chemical biology, and medicinal chemistry exploration.
• Typical documentation, when provided, includes identity confirmation (e.g., LC–MS/HRMS) and a chromatographic purity report (HPLC/UPLC). Exact acceptance criteria vary by item.

How to interpret/verify quality for your use case:

• For HTS and profiling: request or record batch-specific purity, identity (MS/NMR), salt form, and residual solvent levels prior to campaign start.
• For SAR and lead optimization: confirm structure by orthogonal methods (LC–MS plus NMR) and quantify purity at the intended detection wavelength to ensure UV-baseline suitability.
• For quantitative biology: determine water content (Karl Fischer) and assess counterion/stoichiometry if a salt is supplied (not specified here).

Stabilizers, inhibitors, and additives:

• None are listed for this item. If stabilizers or salt form are pertinent to your assay, confirm by CoA.

Key reminder:

• Do not assume assay-grade UV cutoff, metal limits, or residual peroxide specifications; these are Not specified for this item and must be verified for your quality system.

Reaction and Applications

Manufacturer Applications: Not specified beyond library categorization; this item is listed within a small-molecule/compound library for research use.

Research-oriented applications (general, non-target-specific):

• Chemical biology screening: Use as a member of a focused or diverse panel to probe cellular phenotypes or biochemical activities. Ensure appropriate negative/positive controls and DMSO-matched blanks.
• Profiling and selectivity panels: Evaluate promiscuity using counterscreens (e.g., aggregation controls with detergent, orthogonal readouts) to exclude assay artifacts.
• Analytical reference: With authenticated structure, can serve as a reference for LC–MS retention and fragmentation mapping in metabolite ID workflows.
• Formulation studies: Explore solubilization strategies (cosolvents, pH shifts, cyclodextrins) for delivery into aqueous assays.

Practical tips (general):

• Verify identity and purity prior to screening (LC–MS and HPLC at the assay detection wavelength).
• Prepare fresh DMSO stocks or store aliquots to limit freeze–thaw cycles.
• Assess compound stability in assay media (time-course LC–MS) to distinguish true activity from degradation products.
• Control for colloidal aggregation (0.01–0.1% nonionic detergent, variable detergent titrations) and redox cycling artifacts when relevant assay chemistries are used.

No compound-specific reactivity, functional groups, or named-reaction suitability are provided in the Product Data; consult the CoA/structure before planning synthesis or derivatization.

Reaction Conditions

No reaction conditions are specified for AZD8154 in the Product Data. Because the exact structure and functional groups are not provided, it is not possible to propose compound-specific conditions.

General experimental practices for handling research library compounds:

• Stock preparation: Dissolve in anhydrous DMSO (typical screening stocks 10–50 mM). Vortex and sonicate briefly if needed.
• Aqueous dilution: Add DMSO stocks into vigorously mixed buffer or media to minimize localized supersaturation; final DMSO ≤0.5–1% v/v is commonly tolerated in many assays.
• Chemical stability checks: Incubate at intended temperature and matrix, sample over time, and analyze by LC–MS to ensure parent integrity.
• Analytical conditions: Start with reversed-phase LC (C18), water/MeOH or water/ACN gradient with 0.1% formic acid. Adjust based on observed retention and ionization in MS.

Any synthetic reaction conditions (temperatures, catalysts, yields) would require the confirmed structure; consult the CoA/Spec Sheet or external database entries linked to CID 141754136 before proceeding.

Safety and Handling

• GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
• Primary hazard approach: When specific hazard data are unavailable, handle as a potentially harmful organic solid. Avoid inhalation, ingestion, and skin/eye contact.
• Recommended PPE: Lab coat, safety goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use a fume hood for weighing, dissolution, and transfers.
• Engineering controls: Work in a certified chemical fume hood; use closed containers and secondary containment for plate/stock handling.
• Incompatibilities (general): Avoid strong oxidizers and strong acids/bases until functional groups are confirmed. Keep away from ignition sources if solvent handling is involved.
• First aid (overview—defer to SDS):
  • Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Hygiene measures: Wash hands after handling; avoid cross-contamination of assay plates and common equipment.
• Spill response: Absorb with inert material, collect in chemical waste; decontaminate surfaces with appropriate solvent while maintaining ventilation.
• Waste disposal: Dispose according to local regulations for organic chemical waste and DMSO-containing solutions.
• Always consult the official SDS for authoritative hazard, toxicological, and first-aid information.

Solvent Selection

Item-specific solubility parameters are not provided; select solvents pragmatically based on small-molecule screening best practices.

Preferred primary solvent (general practice):

• DMSO (anhydrous): First-line solvent for preparing 10–50 mM stocks owing to broad solvating power and assay compatibility at ≤0.5–1% v/v in most biochemical and cell assays.

Secondary/co-solvents for method development:

• DMF or NMP for challenging solubility (use sparingly in biology; confirm tolerability).
• MeOH/EtOH/IPA as co-solvents for analytical injections or for staged dilution into buffers.
• Aqueous buffers (pH-adjusted) only after establishing ionization behavior from a verified structure.

Practical guidance:

• Warm to room temperature, vortex, and brief bath sonication to accelerate dissolution.
• For aqueous assays, pre-dilute DMSO stocks with buffer containing 0.05–0.5% co-solvent (MeOH or DMSO) to minimize precipitation.
• For LC methods, start with ACN/H2O + 0.1% FA or MeOH/H2O + 0.1% FA; adjust gradients based on retention.

Comparison (general):

• DMSO: highest solvency; broadly tolerated at low %.
• DMF/NMP: very strong solvents; higher toxicity; use mainly for synthesis or analytical prep.
• Alcohols: moderate solvency; good for chromatography; watch for volatility and adsorption.

Always confirm actual solubility and stability experimentally for the received batch.

Storage and Reconstitution

• Storage Conditions (as provided): 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 storage guidance for small-molecule library compounds:

• Keep the container tightly closed in a dry place, protected from light and ambient humidity. Use a desiccator when feasible.
• For long-term retention of quality, consider storing solid at ambient or cool, dry conditions; once in solution, prefer −20 °C to −80 °C aliquots to minimize degradation (general practice; verify item-specific stability if available).

Reconstitution (general practice):

• Dissolve in anhydrous DMSO to prepare a concentrated master stock (e.g., 10–50 mM). Vortex and sonicate briefly if necessary.
• If aqueous use is required, dilute the DMSO stock slowly into buffer with vigorous mixing. Maintain final DMSO content within assay-compatible limits.
• Filter sterilization (0.22 µm PTFE) may be used when sterility is necessary; verify no significant adsorption losses by recovery check.

Stability notes:

• Item-specific stability, hygroscopicity, and light sensitivity are not specified; protect from light and moisture by default and verify stability by periodic LC–MS/HPLC.

For authoritative handling and stability details, consult the product’s CoA and SDS.

Structure and Identity

Brief overview: AZD8154 is listed here as a research-only small-molecule library member. Item-specific structural identifiers (SMILES, exact formula) are not provided in the Product Data.

• Product Name: AZD8154
• SKU: A607886
• CAS: A607886 (catalog placeholder; not a registry number)
• PubChem CID: 141754136 (identifier provided; use for cross-referencing external databases)
• InChIKey: 423215 (provided as-is; verify against CoA/SDS)
• 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.

Structural description (general guidance):

• The exact 2D structure and functional group content are not provided in the Product Data. Users should consult the CoA, SDS, or PubChem (via the provided CID) to retrieve the authoritative structure before method development.
• For catalog library compounds, expect a drug-like heteroatom-containing scaffold (typical for screening collections), but treat any assumptions cautiously until identity is confirmed by an official certificate.

Documentation notes:

• For definitive identity, request: 1H/13C NMR, LC–MS (or HRMS), HPLC chromatogram, and any available structural files (SDF/Mol).

Synthetic Utility

The Product Data do not provide the structure, functional groups, or a SMILES string for AZD8154; therefore, item-specific synthetic transformations, protective group strategies, or named-reaction compatibility cannot be detailed here.

General guidance if derivatization or SAR exploration is intended after confirming the structure:

• Identify key reactive handles (e.g., aryl halides, anilines, nitriles, amides, heteroaryl nitrogens) for diversification via cross-coupling (Suzuki, Buchwald–Hartwig), reductive amination, or amide coupling.
• Map metabolic soft spots (e.g., benzylic positions, exposed anilides) and introduce stabilizing bioisosteres cautiously.
• Use orthogonal analytics (LC–MS, 1D/2D NMR, HRMS) after each transformation; document chromatographic purity at relevant UV wavelengths.
• For stereogenic centers, assess and control enantiomeric/diastereomeric purity (chiral HPLC, VCD, or Mosher analysis).

Until the precise scaffold is verified (e.g., via CID 141754136 structure file), refrain from planning specific synthetic steps based on assumptions.

Target Specificity

Item-specific biological targets, binding constants, or selectivity profiles for AZD8154 are not provided in the Product Data.

• No antigen/epitope, isotype, or species-reactivity information applies, as this is a small-molecule research compound, not an antibody or protein reagent.
• If targets are sought from literature, cross-reference the provided PubChem CID: 141754136 and confirm data against peer-reviewed sources before drawing conclusions.

Until validated data are supplied (e.g., Kd/IC50, off-target panels), AZD8154 should be treated as an unspecified library compound with unknown target specificity.