AT-0174 , CAS No.A1442516

CAS: A1442516 Cat. No.: A1442516 분자식: C₆H₅ClFN₃O 분자량: 189.57

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

AT-0174 is an orally active dual inhibitor of IDO1/TDO2 (tryptophan 2,3-dioxygenase-2) with IC 50 values of 0.17 and 0.25 μM, respectively. AT-0174 has antitumor activity.

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 분자량: 189.57

Application Protocols

No manufacturer-tested biological or analytical protocols are specified for AT-0174. The following are general, non–item-specific workflows suitable for small-molecule screening:

• DMSO stock preparation:
  • Weigh under dry conditions; prepare 10 mM stock in anhydrous DMSO. Vortex and sonicate briefly if needed; avoid prolonged heating.
  • Optional: Confirm concentration by qNMR (internal standard) or UV-Vis if an extinction coefficient is known (not provided here).
• Serial dilution for assays:
  • Use acoustic or pin-tool transfer to minimize DMSO. Prepare serial dilutions (e.g., 3-fold) in assay-compatible diluent with matched vehicle controls.
• Aggregation/carryover checks:
  • Include 0.01–0.05% non-ionic detergent in counterscreens; test activity over varying enzyme/protein concentrations.
• Analytical QC:
  • Run LC-MS (positive/negative modes) to verify identity/purity upon receipt. Repeat after 1–3 months storage to confirm stability.
• Data integrity:
  • Record lot number, solvent, and storage conditions with each experiment to ensure traceability.

Note: These steps are general best practices and are not product-specific performance guarantees.

Biological Roles

• No biological function, target annotation, or pathway information is provided for AT-0174 in the Product Data.

General considerations for small-molecule library members (not item-specific, no clinical claims):

• Such compounds are typically evaluated as potential chemical probes or starting points for SAR once activity is observed in a controlled research assay.
• Prior to interpreting biological effects, rule out assay interference mechanisms (e.g., aggregation, fluorescence interference, redox activity, metal chelation). Employ orthogonal readouts and counter-screens.
• If activity is observed, early triage includes basic physicochemical profiling (solubility vs pH, logD7.4, permeability) and chemical stability in relevant media (assay buffer, cell culture media, microsomes).
• Do not use for any in vivo, diagnostic, or therapeutic purpose. For research use only (as stated by the supplier).

Buffer Applications

This product is not a buffering agent and no acid/base properties are provided. However, for assay preparation involving small-molecule stocks (general guidance):

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Verify solubility visually and by HPLC.
• Dilution into buffers: Add to assay buffer (e.g., PBS, HEPES, Tris) to achieve final solvent levels typically ≤0.1–1% v/v, depending on assay tolerance.
• Precipitation control: Add compound last while stirring; include 0.01–0.05% non-ionic surfactant if aggregation/precipitation is suspected.
• pH considerations: Without pKa data, avoid extreme pH; maintain buffers near physiological pH (6.8–7.6) unless the assay dictates otherwise.
• Filtration: If needed, 0.2 µm PES or PTFE filters; confirm no adsorption losses by recovery check.

Item-specific buffer data (pKa, buffering capacity): Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

While the compound identity is not disclosed, greener handling strategies can still be applied (general guidance):

• Prefer greener solvents for dissolution and cleaning when feasible:
  • Ethanol or isopropanol over acetonitrile or dichloromethane for rinsing and low-solubility tasks, provided compatibility and solubility are acceptable.
  • Water-based assay buffers with minimal co-solvent content (≤0.1–0.5% DMSO/EtOH) to reduce VOC burden.
• Minimize DMSO usage by preparing higher-concentration master stocks and using acoustic dispensing to reduce total solvent transferred.
• Use micro-volume formats (384/1536-well) to reduce chemical waste and plastics.
• Segregate halogenated vs non-halogenated waste; adopt solvent recycling for MeOH/ACN where validated by QA.

Trade-offs (general):

• Greener solvents may compromise solubility or assay performance; conduct small-scale compatibility testing before broad adoption.
• Elevated viscosity of greener carriers (e.g., PEG-400) can affect pipetting precision—calibrate instruments accordingly.

Note: No item-specific solvent hazards or stabilizers are provided; defer to SDS/CoA for constraints before implementing substitutions.

Pharmaceutical Uses

• No pharmacopeial status, excipient role, or formulation use is provided for AT-0174.

General statement:

• This product is supplied strictly for research use only and is not intended for human or veterinary use, drug substance manufacture, or clinical applications. It is not GMP-qualified.
• If an active profile emerges during screening, any subsequent development would require full preformulation studies (solubility, stability, polymorph screening) and compliance with appropriate regulatory standards—outside the scope of this catalog entry.

Physical Properties

Item-specific values are not provided in the Product Data. Do not infer without the CoA/Spec Sheet.

• 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.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Aqueous/organic solubility: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/practice, not item-specific):

• For unknown small molecules, begin solubility screening with an anhydrous DMSO stock (e.g., 10–50 mM), then dilute into assay buffer; verify absence of precipitation visually or by nephelometry.
• If DMSO is unsuitable, evaluate MeOH, ethanol, acetonitrile, or PEG-400 as co-solvents (≤1–2% v/v final in biological assays) and use surfactant systems (0.01–0.05% Tween-20 or Pluronic F-127) as needed.
• If ionizable functionality is suspected, test buffered solutions spanning pH 3–9 to map solubility/ionization behavior (turbidimetric or HPLC-based readouts).
• Always confirm concentration by UV-Vis or quantitative NMR when extinction coefficients or purity are unknown.

Quality and Grades

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

Context and expectations (general guidance for library compounds):

• Small-molecule library members are typically supplied with chromatographic purity by HPLC/UPLC and identity confirmed by MS and/or NMR. However, acceptance criteria (% area, threshold for related substances, water/volatile content) vary; confirm via the CoA.
• If UV-transparency or LC-MS cleanliness is critical (e.g., for bioassay analytics), request or review absorbance and impurity profiles. Absent such data, perform in-house QC (orthogonal HPLC methods, qNMR, HRMS) prior to critical studies.
• Stabilizers, salt forms, and residual solvents can influence solubility and biological assay interference. None are specified here; verify on the CoA before use.

What is specific to this item:

• Storage condition is provided (−20°C; see Storage & Reconstitution). All other specifications are not specified in the Product Data and should be confirmed on the CoA/Spec Sheet before use.

Reaction and Applications

This product is listed as a small-molecule library member rather than a synthetic reagent; no manufacturer reaction-use claims are provided.

Research application contexts (general, non–item-specific):

• High-throughput or focused screening in biochemical, biophysical, or phenotypic assays to identify hits.
• Orthogonal counterscreens to deconvolute assay interference (e.g., redox cycling, fluorescence quenchers) and confirm target engagement mechanisms.
• Probe development workflows, including structure–activity relationship (SAR) expansion once structure is known via your internal registry.
• Physicochemical profiling: solubility, permeability (PAMPA/MDCK), microsomal stability, and plasma protein binding to triage assay artifacts.

Practical considerations:

• Prepare DMSO stocks at defined concentrations (commonly 10 mM); use acoustic or pin-tool transfer for miniaturized assays.
• Include vehicle controls at matching DMSO percentage, and positive/negative assay controls to bound dynamic range.
• Monitor compound aggregation (e.g., detergent rescue, dynamic light scattering) and photoreactivity if chromophores are suspected; no such features are specified for this item.

Note: Without structural information, avoid using AT-0174 as a stoichiometric reagent or catalyst in synthetic chemistry—its reactivity profile is unknown.

Reaction Conditions

No reaction conditions are provided or recommended for AT-0174 as a synthetic reagent.

General notes (if repurposed after structural confirmation; literature-level guidance only):

• Establish solvent compatibility and thermal stability by DSC/TGA and stability studies before heating or pressurizing any reactions.
• Start with milligram-scale trials and monitor by LC-MS or TLC; avoid strong oxidants/reductants until functional groups are defined.
• If moisture/air sensitivity is suspected, use glovebox or Schlenk techniques and rigorously dried solvents. These precautions are generic and may not be necessary once the structure is known.

Safety and Handling

Hazard classifications for this specific item are not provided. Treat as a potentially hazardous, unknown organic compound.

Item-specific safety data:

• Signal word: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.
• GHS classification and pictograms: Not specified for this item; refer to SDS.

General safety guidance (defer to SDS for authoritative information):

• PPE: Wear lab coat, safety glasses or face shield, and appropriate chemically resistant gloves (e.g., nitrile). Use in a chemical fume hood to avoid inhalation of dusts/vapors/aerosols.
• Avoid contact with skin, eyes, and clothing. Prevent ingestion and inhalation. Wash thoroughly after handling.
• Incompatibilities (general): Strong oxidizers, strong acids/bases, and ignition sources until specific functional groups are known. Avoid generating dust or aerosols.
• First aid (overview): If inhaled, move to fresh air; if on skin, wash with soap and water; if in eyes, rinse cautiously with water for several minutes and seek medical attention; if swallowed, rinse mouth and seek medical advice. Provide SDS to medical personnel.
• Spill/accident: Contain with inert absorbent, collect in labeled waste. For solids, avoid dust; for solutions, dike and absorb. Decontaminate area per institutional protocols.
• Waste: Dispose of as organic chemical waste per local regulations. Do not release to the environment.

Note: Without structural information, do not heat, distill, or scale-up reactions with this material.

Solvent Selection

Because no structure or physicochemical constants are provided for AT-0174, solvent choice should follow a tiered screening approach (general guidance, not item-specific specifications):

• Primary stock solvent (typical):
  • DMSO (anhydrous) for 10–50 mM stocks; broad solvency for drug-like molecules; compatible with most biochemical and cell-based assays at ≤0.1–1% v/v final.
• Secondary/alternative solvents:
  • Acetonitrile or methanol for analytics and some assays (monitor cytotoxicity and protein denaturation risks).
  • Ethanol as a more biocompatible co-solvent; often acceptable up to ~0.5% v/v in mammalian cell assays.
  • PEG-400 or propylene glycol for poorly soluble chemotypes (use sparingly; assess assay interference).
• Aqueous vehicles:
  • Buffers with modest surfactants (e.g., 0.01–0.05% Tween-20) can mitigate aggregation/precipitation.

Comparison notes (general):

• DMSO vs acetonitrile: DMSO typically offers higher solubility for polar-neutral chemotypes; acetonitrile is preferable for LC compatibility and rapid evaporation in sample prep.
• Methanol/ethanol: Easier evaporation; may affect enzyme activity or membrane integrity—validate in assay context.

Practical tips:

• Verify solubility by visual inspection and HPLC area response across dilutions.
• Filter stocks (0.2 µm PTFE) only if chemistry is stable; adsorption losses can occur with very lipophilic compounds.
• Record exact solvent lot and water content if reproducibility is critical.

Storage and Reconstitution

Item-specific storage and shipping:

• Storage Conditions: Store at −20°C (from Product Data).
• Shipped In: Ice chest + ice pads (from Product Data).

General handling guidance (not item-specific specifications):

• Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to prevent condensation. If supplied as a solid, minimize headspace exposure; if supplied in solution, inspect for precipitation or phase separation.
• Aliquoting: Prepare small working aliquots to avoid repeated freeze–thaw cycles. For DMSO stocks, store tightly sealed at −20°C in amber vials; consider inert gas blanket for air/moisture-sensitive chemotypes (unknown here).
• Stability checks: Periodically assess by LC-MS/HPLC for degradation or evaporation concentration changes, especially for DMSO solutions.
• Reconstitution: If reconstitution is required, start with anhydrous DMSO (typical 10–50 mM), then dilute into assay buffer with final co-solvent ≤0.1–1% v/v as assay allows. Filter sterilize only if necessary and compatible.
• Light/moisture: In absence of data, protect from light and humidity.

Research use note: For research use only (from Product Data).

Structure and Identity

• Item designation: AT-0174 (SKU: A1442516); categorized under small molecules and compound libraries.
• CAS: Not specified for this item; refer to CoA/Spec Sheet.
• CID: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• 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 guidance):

• The precise 2D/3D structure is not provided in the current Product Data. For structural identifiers, spectra, and analytical confirmation, consult the Certificate of Analysis (CoA) or Specification Sheet.
• Until structure is confirmed, handle as an unknown organic small molecule. Do not assume functional groups, ionization state, or stereochemistry.

2D structure description (general placeholder):

• Not available for this catalog entry. If you have target annotations or known scaffolds from your screening panel, cross-reference your internal registry ID with AT-0174 to align structural records.

Synthetic Utility

• AT-0174 is offered as a screening library compound. Without structural disclosure, it is not possible to discuss functional-group reactivity, named reactions, or building-block applications for this item.

General guidance:

• Do not deploy this compound as a reagent, catalyst, or intermediate in synthetic routes without first confirming its identity, purity, and reactivity profile via CoA and in-house characterization.
• If structure becomes available and the compound is to be repurposed for synthesis, map potential liabilities (e.g., peroxide-forming ethers, azide content, nitroso groups) and perform small-scale reactivity tests under controlled conditions.

Target Specificity

• Target/epitope/clone/isotype information is not applicable; AT-0174 is not an antibody or biologic.
• No target annotations or selectivity data are provided for this item. If you have internal screening results linking AT-0174 to a biological target, align that metadata with this SKU in your ELN/LIMS for traceability.