Polyketide synthase 13-IN-1 , CAS No.2345638-96-0

CAS: 2345638-96-0 Cat. No.: P1451438 Formula: C₂₁H₁₉NO₄ Peso molecolare: 349.38

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Polyketide synthase 13-IN-1 (compound 32) is a polyketide synthase 13 inhibitor.

Specifiche

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Nomi e identificatori

Peso molecolare

349.38

Application Protocols

The Product Data do not include validated application protocols for this item.

Example protocol template (general; not item-specific): In vitro Pks13 inhibition assay

• Reagents: Purified Pks13 protein, assay buffer (50 mM HEPES pH 7.5, 150 mM NaCl, 2 mM MgCl2), 0.02% Tween‑20, substrates or surrogates, DMSO stocks of inhibitor, controls.
• Plate: Low‑bind 96‑ or 384‑well plate.
• Preparation: Prepare serial dilutions of inhibitor in DMSO (3× stocks) and add to wells to achieve ≤1% final DMSO after buffer addition.
• Incubation: Preincubate enzyme with inhibitor 10–20 min at 25–30°C if time‑dependent inhibition is suspected.
• Initiation: Add substrates; mix gently and incubate for 30 min, keeping reaction in linear range.
• Readout: Quench and analyze product/precursor by LC‑MS, or use an appropriate spectroscopic/coupled assay validated for Pks13.
• Data analysis: Fit concentration–response with a four‑parameter logistic model; verify Hill slope near unity unless cooperative/aggregate effects are present.
• Controls: Vehicle, no‑enzyme, heat‑inactivated enzyme, and detergent‑free conditions to detect aggregation artifacts.

Note: Adapt conditions to your construct and detection method. For any item-specific recommendations, consult the CoA/Spec Sheet when available.

Biological Roles

Context (literature/general biology; not item-specific):

• Polyketide synthase 13 (Pks13) is a type I modular PKS essential for the terminal Claisen condensation that joins a meromycolate chain with the alpha branch to form mycolic acids in mycobacterial cell envelopes.
• Domain architecture typically includes ACP, KS, AT, and TE modules orchestrating activation, transfer, and condensation of acyl substrates delivered by FadD32 and other upstream enzymes.
• Inhibitors of Pks13 are valuable chemical probes to interrogate mycolic acid biogenesis, envelope integrity, and lipid flux, facilitating studies of bacterial physiology and stress responses.

Research uses of a Pks13 inhibitor probe (general):

• Define pathway vulnerabilities by chemical perturbation and lipidomic readouts (e.g., altered mycolate profiles, accumulation of thioesters).
• Map protein–ligand interactions by thermal shift, HDX‑MS, or covalent footprinting (if reactive) to identify binding domains.
• Explore cross‑talk with fatty acid synthase systems and other polyketide modules to understand selectivity within the PKS/FAS superfamily.
• Genetic interaction studies: Chemical–genetic synergy with hypomorphic Pks13 strains or with altered transporter/chaperone expression to verify on‑pathway effects.

Notes specific to this catalog entry:

• No target engagement, potency, or selectivity data are provided here for Polyketide synthase 13‑IN‑1. Researchers should generate or request a CoA/Spec Sheet for any available biochemical data.
• All uses are for research only. Avoid inferring therapeutic properties from biochemical activity.

Buffer Applications

This product is not a buffering agent. However, buffer composition materially influences enzyme inhibition assays with Pks13 (general guidance; not item-specific):

• Base buffers: HEPES (25–50 mM, pH 7.4–7.8) or Tris (25–50 mM, pH 7.5–8.0) commonly support PKS activity in vitro.
• Ionic strength: 100–150 mM NaCl often improves protein stability; optimize empirically for your construct.
• Cofactors/substrates: Include required acyl donors or substrate mimetics as per your assay design; Mg2+ (1–5 mM) may be needed for ATP‑dependent activation steps in coupled systems.
• Additives to reduce artifacts: 0.01–0.05% Tween‑20 or NP‑40 substitute to mitigate colloidal aggregation; 0.1% BSA can reduce nonspecific binding to plastics.
• DMSO tolerance: Keep final DMSO ≤0.5–1% v/v unless validated otherwise; match vehicle in controls.
• Redox environment: Add 0.5–2 mM TCEP or DTT if cysteine residues require reducing conditions; verify compatibility with assay readout.

Recipes and exact concentrations must be tailored to the specific Pks13 construct, substrates, and detection modality. No item-specific buffer recommendations are provided in the Product Data.

Green Alternatives

Because this product is a small‑molecule inhibitor (not a solvent or process reagent), “green alternatives” primarily concern solvent choice and assay workflow impacts rather than replacement of the active itself.

Greener handling options (general guidance):

• Prefer aqueous buffers with minimal DMSO (≤0.5% v/v) when enzyme compatibility allows.
• Replace DMF/NMP with DMSO or 2‑pyrrolidone where feasible; consider PEG‑400 microdosing for poorly soluble scaffolds in low-throughput settings.
• Use miniaturized plate formats (384/1536‑well) to reduce solvent consumption and waste.
• Opt for glass or reusable low‑bind labware to decrease plastic waste and adsorption losses.

Comparison of common cosolvents (general; not item-specific):

| Solvent | Environmental/Health profile | Enzyme compatibility | Notes | |---|---|---|---| | DMSO | Biodegradable; moderate EHS profile | Broadly compatible ≤1% | Hygroscopic; good UV transparency | | DMF | Reprotoxic; SVHC in some regions | Variable | Avoid when possible; replace with DMSO/NMP alternatives | | NMP | Reprotoxic concerns | Variable | Restrict use; check institutional policies | | PEG‑400 | Low volatility/toxicity | Viscosity may hinder HTS | Useful for concentrated stocks; higher background |

Waste minimization:

• Consolidate mother plates and adopt sealed storage to extend stock life and reduce repeat dissolutions.
• Follow local regulations for organic solvent and small‑molecule disposal.

Note: No greener chemical substitute for this specific inhibitor is proposed here; performance is target‑ and scaffold‑dependent.

Pharmaceutical Uses

No pharmaceutical or clinical uses are claimed or supported for this product. It is supplied strictly for research use only (product data).

Context for formulation scientists (general; not item-specific):

• As a biochemical tool compound, material can be used in preformulation and developability studies (solubility, stability, polymorph/salt screening) to understand scaffold liabilities.
• Typical excipient systems for in vivo research models are outside the scope of this listing and are not recommended or endorsed here.
• Physicochemical characterization relevant to formulation—such as pKa, logD, solid-state form, and hygroscopicity—is not provided for this item; obtain via CoA or in‑house testing if needed for exploratory work.
• Regulatory compendial status (USP/EP) is not applicable to this research reagent.

Important: Do not use in humans or animals for therapeutic, diagnostic, or clinical purposes.

Physical Properties

Item-specific specifications are not provided in the Product Data.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Purity/Grade: 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: 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.
• Refractive index: Not applicable/Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General/literature expectations for screening inhibitors (context, not item-specific):

• Many enzyme inhibitors used in biochemical assays are supplied as solids, sparingly water-soluble, and readily dissolved in DMSO to prepare 10–50 mM stocks; aqueous working solutions are often limited to <1% v/v DMSO to maintain enzyme activity.
• pKa/logP values vary by scaffold; without structural identifiers, these values cannot be inferred for this item. Determine experimentally (e.g., potentiometric pKa, shake‑flask logD) if your application is sensitive to ionization or lipophilicity.

Notes:

• For authoritative physico-chemical data relevant to your batch (e.g., water content, residual solvents, HPLC purity, counterion), consult the item’s CoA/Spec Sheet.

Quality and Grades

Item-specific quality attributes are not provided in the Product Data.

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

Context and guidance (general; not item-specific):

• Screening/tool compound grade typically implies high chemical purity (often ≥95% by HPLC/UPLC) with identity confirmed by MS and/or NMR. Low non-volatile residue and defined counterion/salt form reduce variability in biological assays.
• HPLC/UPLC chromatograms: Assess peak homogeneity and watch for late‑eluting impurities that can confound biochemical readouts.
• Salt/form: Free base vs salt (e.g., HCl, mesylate) can alter solubility and assay performance; verify the exact form on the CoA.
• Stabilizers: None are indicated for this item. If stabilizers are present in your batch, they should be listed on the CoA; consider their UV profile and potential assay interference.
• Batch-to-batch consistency: Compare RRTs, assay purity, water content (Karl Fischer), and residual solvent profiles across lots if your application is sensitive.
• Elemental analysis/HRMS: Useful corroboration of empirical formula when structural identifiers are provided on the CoA.

Recommendation: Prior to critical experiments, document identity and purity of your received lot using orthogonal methods (e.g., UPLC‑PDA, HRMS, 1H NMR) and verify absence of pan-assay interference (PAINS) motifs if structure becomes available.

Reaction and Applications

This product is intended as a biochemical tool compound for Pks13 research, not as a synthetic reagent. Relevant research applications (general; not item-specific):

• Enzyme inhibition studies: Determine IC50/Ki against purified Pks13 using substrate surrogates and LC‑MS, fluorescence, or coupled assays. Examine time‑dependence to identify covalent or slow‑binding behavior.
• Mechanistic enzymology: Map effects on individual Pks13 domains (e.g., acyltransferase, ketosynthase, thioesterase) using domain constructs or activity‑based reporters.
• Target engagement: Employ CETSA/DSF for thermal stabilization shifts in cell lysates expressing Pks13; orthogonally validate by pull‑down with immobilized analogs if available.
• Lipid biosynthesis readouts: In mycolate biosynthesis models, quantify perturbations of meromycolate/alpha‑branch formation by LC‑MS lipidomics (research use only).
• Structure–activity relationships (SAR): If analogs are available, build potency/selectivity profiles across PKS/FAS family enzymes to mitigate off‑target effects.
• Chemical genetics: Use rescue experiments with substrate supplementation or Pks13 overexpression to support on‑target mechanism.

Practical tips:

• Use fresh DMSO stocks; minimize freeze–thaw cycles.
• Include detergent (e.g., 0.01–0.05% Tween‑20) to reduce compound aggregation and nonspecific inhibition.
• Assess assay interference: Test counterscreens (redox cycling, metal chelation, fluorescence quench/inner‑filter) to exclude artifacts.

Note: No item‑specific application data were provided; adapt conditions to your assay system.

Reaction Conditions

Not a chemical reagent for synthetic transformations. The following refers to general conditions for in vitro Pks13 inhibition and activity assays (literature/practice; not item-specific):

• Temperature: 25–30°C for biochemical assays; some protocols use 37°C depending on enzyme stability.
• Buffer: HEPES or Tris (pH 7.4–8.0), 100–150 mM NaCl; include Mg2+ if upstream activation is coupled.
• Detergent: 0.01–0.05% Tween‑20 to reduce aggregation artifacts.
• Cosolvent: DMSO ≤0.5–1% v/v final; match in all wells.
• Substrates: Supply acyl‑CoA/thioester surrogates or ACP‑bound substrates appropriate to your assay design.
• Readouts: LC‑MS quantification of product/precursor; fluorescence polarization or FRET if a binding assay is used; DSF/CETSA for target engagement.
• Time: 10–60 min incubations for initial velocity; longer for endpoint conversions. Validate linearity with time/enzyme concentration.
• Controls: Vehicle controls; denatured enzyme controls; unrelated enzyme counterscreen; detergent/no‑detergent comparison to flag colloidal inhibition.

Expected outcomes: IC50/Ki and mechanism (competitive, noncompetitive, time‑dependent) are determined empirically for each scaffold; no item-specific potency is provided.

Note: Optimize to your construct and detection method. This section does not substitute for an SDS or CoA and contains no specifications for this item.

Safety and Handling

Safety classification provided: none.

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word: Not specified for this item; refer to SDS.
• Hazard Statements/Pictograms: Not specified for this item; refer to SDS.
• Research Use: For research use only (product data). Not for human or animal therapeutic use.

General laboratory precautions (good practice, not item-specific):

• PPE: Use lab coat, safety glasses, and appropriate chemically resistant gloves. Handle powders in a fume hood to avoid inhalation of dust or aerosols.
• Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling.
• Solvent considerations: If reconstituted in DMSO or other polar aprotic solvents, avoid skin contact—these solvents enhance dermal absorption of solutes.
• Incompatibilities: Unknown for this specific item; as a precaution keep away from strong oxidizers and acids/bases until compatibility is established.
• First aid (overview; defer to SDS): Eye/skin contact—rinse with water for ≥15 min; inhalation—move to fresh air; ingestion—rinse mouth. Seek medical attention if symptoms persist.
• Spill response: Avoid dust; absorb solutions with inert material; collect for disposal per institutional and local regulations.
• Stability sensitivities: Not specified; as a general rule for small-molecule inhibitors, protect from light and moisture and minimize repeated freeze–thaw cycles.

Always consult the product’s SDS for definitive hazard, handling, and disposal information.

Solvent Selection

Item-specific solubility data are not provided. The guidance below reflects common practice for small-molecule enzyme inhibitors (general; not item-specific):

• Primary solvent for stocks: DMSO is commonly used due to broad solvating power and enzyme compatibility at ≤0.5–1% v/v in assays.
• Alternative solvents: DMF, NMP, 2‑pyrrolidone, or PEG‑400 can be used when higher solubility is required; assess enzyme tolerance and potential assay interference.
• Aqueous vehicles: For working solutions, dilute DMSO stocks into assay buffer (e.g., HEPES or Tris with 0.01–0.05% nonionic surfactant) to mitigate adsorption losses.
• Cosolvent ceilings: Keep total organic cosolvent low (often ≤1% v/v) to preserve Pks13 activity and protein stability (general literature guidance).
• Adsorption/stickiness: Hydrophobic inhibitors may bind plastics or filters. Prefer low‑bind polypropylene or glass vials; pre-rinse pipette tips with working solution.
• pH: If the compound is ionizable (unknown here), solubility can be pH‑dependent. Prepare buffers spanning pH 7.0–8.0 for enzyme assays unless otherwise indicated in your protocol.

Quick comparison (general):

• DMSO: Maximal solvation, low UV background, widely enzyme-compatible at low %; hygroscopic.
• DMF/NMP: Strong solvation; can affect enzyme activity more than DMSO; higher toxicity.
• PEG‑400: Low volatility, good solubilizer; viscosity and UV background may complicate HTS optics.

Always confirm solubility/compatibility empirically for your lot.

Storage and Reconstitution

Item-specific storage and shipping (product data):

• Storage Conditions: Store at −20°C.
• Shipped In: Ice chest + Ice pads.

General handling/reconstitution guidance (not item-specific):

• Upon receipt: Allow container to equilibrate to room temperature in a desiccator before opening to avoid moisture condensation.
• Reconstitution: If solid, dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If supplied as a solution, verify solvent and concentration on the label/CoA. Because solubility for this specific item is not provided, confirm visually and analytically.
• Aliquoting: Dispense into single‑use aliquots in low‑bind tubes; avoid repeated freeze–thaw cycles.
• Storage of solutions: Store DMSO stocks at −20°C in amber vials to protect from light; minimize headspace to limit moisture uptake. Typical stability of DMSO stocks is compound‑dependent—verify by periodic UPLC‑MS.
• Aqueous working solutions: Prepare fresh on the day of use; keep on ice if stability permits. Limit final DMSO to ≤0.5–1% v/v unless validated otherwise.
• Adsorption control: Use low‑bind plastics or glass; pre‑wet tips/vials with working solution when dealing with hydrophobic compounds.

Specifications not provided here (refer to CoA/Spec Sheet): exact solubility, stabilizers (if any), salt form, water content, and purity.

Structure and Identity

Brief description: small‑molecule research inhibitor designated for polyketide synthase 13 (Pks13) studies.

• SKU: P1451438
• Product Name: Polyketide synthase 13-IN-1
• CAS: 2345638-96-0 (product data)
• 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.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Synonyms/Description: Small-molecule inhibitor tool compound targeting Pks13 (general description; not item-specific structure).

Structural features (general context, literature):

• Pks13 is a multidomain type I polyketide synthase catalyzing the final condensation in mycolic acid biosynthesis. Reported Pks13 inhibitors in the literature are typically hydrophobic heteroaromatics or acyl-adenylate mimetics designed to engage the acyltransferase/ketosynthase interfaces; however, the exact scaffold for this catalog item is not specified here.

2D structure description: Not available for this specific item; consult the CoA/Spec Sheet or SDS for structural identifiers.

Synthetic Utility

This product is a finished small‑molecule tool compound intended for biochemical research, not a building block or general synthetic reagent.

• Not typically employed as a reagent, ligand, or catalyst in preparative organic synthesis.
• Without structural identifiers, discussion of functional group reactivity or derivatization strategies for this specific item is not possible.

General considerations (if derivatization is contemplated for probe development; not item-specific):

• If the scaffold becomes available, installing reporter handles (alkyne/azide/biotin) via non‑essential positions can enable pull‑down or imaging studies. Maintain inhibitory potency during modification through SAR‑guided linker placement.
• Prodrug or salt forms may tune permeability/solubility for cell‑based research; such transformations require structural information and are outside the scope of this listing.

Conclusion: No synthetic utility is claimed for this catalog item beyond its role as a research probe for Pks13.

Target Specificity

Item-specific target data are not provided in the Product Data.

• Intended target (name): Polyketide synthase 13 (Pks13) — general target designation based on product name only.
• Selectivity profile vs related enzymes (PKS/FAS family), off‑targets, and species cross‑reactivity: Not specified for this item; refer to CoA/Spec Sheet or primary literature if available.

Guidance (general; not item-specific):

• Establish on‑target action by orthogonal assays (biochemical potency, thermal shift, lipidomics) and chemical–genetic interactions.
• Evaluate counterscreens (e.g., fatty acid synthase, other PKS modules) and test for assay interference (aggregation, redox activity).

No antibody-related specificity (antigen/epitope, clone, isotype) applies to this small‑molecule product.