UBCS039 - ≥98% , CAS No.358721-70-7

CAS: 358721-70-7 Cat. No.: U414262 Summenformel: C₁₆H₁₃N₃ Molekulargewicht: 247.29 PubChem CID: 2803797

QUALITÄT & REINHEIT ≥98%

Synonyms

Pyrrolo[1,​2-​a]​quinoxaline,4,​5-​dihydro-​4-​(3-​pyridinyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

UBCS039 UBCS039 is the first synthetic SIRT6 activator with EC50 of 38 μM,induces a time-dependent activation of autophagy in several human tumor cell lines.

Targets

SIRT6 (Cell-free assay) 38 μM(EC50)

In vitro

UBCS039 induces deacetylation of SIRT6-targeted histone H3 sites in human cancer cells.UBCS039 leads to autophagosome accumulation and induces autophagic flux in human cancer cells.UBCS039 also induces autophagy-associated cell death.

Cell Research(from reference)

Cell lines：HeLa cells 

Concentrations：100\u2009µM 

Incubation Time：24\u2009h 

Spezifikationen

Synonyme

Pyrrolo[1,​2-​a]​quinoxaline,4,​5-​dihydro-​4-​(3-​pyridinyl)​-

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

UBCS039 is the first synthetic SIRT6 activator with EC50 of 38 μM,induces a time-dependent activation of autophagy in several human tumor cell lines.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.914

HBD-Zahl

1

Rotationsfähige Bindung

1

Namen und Kennungen

Pubchem Sid

504762198

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762198

Kanonisches Lächeln

C1=CC=C2C(=C1)NC(C3=CC=CN32)C4=CN=CC=C4

IUPAC Name

4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline

InChIKey

BSOBGTYXYGHUTD-UHFFFAOYSA-N

INCHI

1S/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H

Isomere SMILES

C1=CC=C2C(=C1)NC(C3=CC=CN32)C4=CN=CC=C4

PubChem CID

2803797

Molekulargewicht

247.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Pyridines and derivatives Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 49 mg/mL (198.14 mM); Ethanol: 16 mg/mL (64.7 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 49
• DMSO (mM) Maximale Löslichkeit: 198.147923490639
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 247.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 247.111 Da
• Monoisotopic Mass: 247.111 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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

Item-specific facts

• No tested applications are provided for UBCS039.

General small-molecule screening protocol (example, adapt as needed)

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulates persist. Aliquot to low-bind tubes or 384-well plates; store at −20 °C.
• Assay setup: Prepare serial dilutions in assay buffer, maintaining constant DMSO across wells (e.g., 0.5% v/v). Include vehicle controls, positive control (reference inhibitor/agonist), and plate controls (blank, no-enzyme/cell).
• Readout: Follow your assay SOP (e.g., fluorescence, luminescence, absorbance). Monitor potential interference by including orthogonal readouts or well-established counterassays.
• Data handling: Fit concentration–response with appropriate models (four-parameter logistic). Flag shallow slopes, non-monotonic curves, or high Hill coefficients for follow-up.

Note

• This guidance is generic and not specific to UBCS039’s unknown structure; consult the CoA for any compound-specific instructions.

Biological Roles

Item-specific facts (from Product Data)

• No biological role, target class, or pathway information is provided for UBCS039.

General guidance

• As a small-molecule library member for research use, UBCS039 may be evaluated in biochemical or cellular assays to explore potential interactions with proteins or pathways. Any such roles are assay- and context-dependent and are not established for this specific item based on the provided data.

Best practices

• If target engagement is observed, follow up with orthogonal assays (e.g., thermal shift, SPR, ITC) and counterscreens to exclude assay interference (e.g., redox cycling, aggregation, fluorescence artifacts).
• Characterize basic ADME-relevant properties in vitro (solubility, permeability, stability in microsomes or plasma) only as needed for research hypotheses; no clinical implications are stated or implied.

Buffer Applications

Not typically applicable

• UBCS039 is a discrete small organic molecule and not a buffering agent. No pKa or buffering capacity data are provided.

Practical note

• If aqueous work is required, select a buffer compatible with your assay (e.g., phosphate, HEPES, Tris) and confirm compound stability across the intended pH range. Maintain a consistent vehicle (e.g., 0.1–1% DMSO) in controls and treated samples to avoid solvent-induced artifacts.

Green Alternatives

Context

• UBCS039 is a screening library compound rather than a process solvent or reagent; “green alternatives” are therefore more about greener handling media and workflows than replacing the compound itself.

Greener handling choices (general)

• Stock solvents: Prefer bio-based or lower-toxicity media when feasible. For dissolution, DMSO remains common; consider Cyrene or 2-methyltetrahydrofuran (2-MeTHF) for certain preparative steps if solubility allows (literature). For analytical injections, MeCN can sometimes be replaced with EtOH or isopropanol at the expense of pressure/viscosity.
• Miniaturization: Use low-dead-volume plates and acoustic dispensing to reduce solvent use and waste per data point.
• Waste management: Segregate halogenated vs. non-halogenated waste; adopt on-plate quench/extraction workflows to minimize bulk solvent.

Illustrative comparison (general, literature)

• MeCN vs. EtOH/IPA for LC: EtOH/IPA are greener but increase backpressure; may need higher temperature or shorter columns.
• DCM/DMF in synthesis vs. 2-MeTHF/Cyrene/PEG-400: Greener alternatives can reduce hazard but may alter reaction kinetics/solubility; pilot-scale trials required.

Practical tip

• Document solvent choices and volumes in ELN to quantify E-factor improvements across screening campaigns.

Pharmaceutical Uses

Not applicable for this listing

• UBCS039 is supplied strictly for research use only. No excipient status, pharmacopeial monograph, or formulation role is provided.

General context

• If used in pre-formulation research, assess solid form (salt, polymorph), hygroscopicity, and stability; however, no claims are made for GMP suitability or clinical application for this item.

Physical Properties

Item-specific facts (from Product Data)

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density/refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/pKa/solubility: Not specified for this item; refer to CoA/Spec Sheet.

General considerations for small-molecule library solids (literature/good practice)

• Many library members are supplied as dry powders or films suitable for DMSO stock preparation (e.g., 10–50 mM) due to broad solubilizing power of DMSO for polar and nonpolar chemotypes.
• Where water solubility is unknown, start with a DMSO primary stock and dilute into assay buffer with a final DMSO content typically ≤0.5–1% v/v (check your assay’s tolerance).
• If crystallinity leads to slow dissolution, sonication and gentle warming (≤40 °C) can help; avoid prolonged heating that may induce degradation.

Quick checklist (practical)

• Determine exact MW from CoA to compute molarity accurately.
• Verify solid form (free base vs. salt) to avoid concentration errors.
• Run a small solubility screen in DMSO, MeOH, ACN, and buffer at target pH before committing to large batches.
• For LC-MS method development, begin with 0.1% formic acid in H2O/MeCN or H2O/MeOH gradients; adjust based on observed retention.

Quality and Grades

Item-specific facts (from Product Data)

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

What to expect for compound-library items (general guidance)

• Library compounds are typically provided with analytical confirmation: HPLC/UPLC purity (often ≥95% area by one wavelength), MS (ESI) confirming [M+H]+, and where relevant, 1H NMR. The exact acceptance criteria vary by supplier.
• If a salt form is supplied, CoA should specify counterion and assay for neutral equivalent weight. This is essential for accurate dosing.
• Low UV background is not a requirement unless the compound is sold as a solvent or detection reagent; for screening compounds, the key metrics are purity, identity, and known/controlled residual solvents.

Practical QC tips

• Verify batch-specific purity prior to screening cascades. If borderline, perform a quick repurification (prep-HPLC) and record the new CoA.
• Reassess purity after long storage or multiple freeze–thaw cycles using analytical HPLC and LC-MS to detect degradation or epimerization.

Reaction and Applications

Item-specific facts (from Product Data)

• Manufacturer applications: Not specified beyond inclusion in a small-molecule/compound library.

General applications for compound-library members

• Biochemical/phenotypic screening: Use as a discrete test article in HTS, fragment or focused library assays, mechanism-of-action studies, or chemoproteomic probes (when appropriately derivatized). No therapeutic or clinical claims implied.
• Analytical reference: Serve as a standard for LC-MS retention indexing, ionization benchmarking, or spectral library enrichment if structure is available.
• Method development: Evaluate extraction, filtration, and plate-handling procedures by monitoring recovery and stability under different conditions.

Practical assay tips

• Prepare a DMSO primary stock and perform serial dilutions in assay buffer to define a well-tolerated solvent window. Include vehicle controls matching the highest DMSO concentration.
• Assess compound stability in assay media over the experiment duration (e.g., LC-MS at 0, 2, 24 h) to flag hydrolysis/oxidation.
• For cell-based assays, confirm that plastic-binding is not limiting by comparing polypropylene vs. polystyrene ware and adding inert carrier (e.g., 0.1% BSA) if compatible.

Note on chemical reactivity

• Without structural information, predictive reactivity or specific named-reaction suitability cannot be provided for this item. Consult the CoA/structure for any synthetic applications.

Reaction Conditions

Item-specific facts

• No reaction condition guidance is provided for UBCS039 as a reagent; the compound is offered as a library member for screening.

General guidance (if adapting the compound for chemistry)

• Solvents: Start with polar aprotic solvents (DMSO, DMF, MeCN) if solubility is limited; switch to greener alternatives when feasible after scouting.
• Temperatures: Begin at ambient; escalate cautiously while monitoring by LC-MS to avoid thermal degradation.
• Catalysts/bases/acids: Select based on known functional groups. Without a structure, avoid strong conditions until compatibility is established.
• Workup: Favor aqueous quench and liquid–liquid extraction with EtOAc or MTBE; avoid chlorinated waste where possible. Use SPE for small-scale cleanup.

Expected yields and times

• Not applicable; these are structure- and transformation-dependent. Consult primary literature once the exact structure is confirmed.

Safety and Handling

Item-specific facts (from Product Data)

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −20 °C (as provided). Shipments: Ice chest + ice pads.

General laboratory precautions (defer to SDS for authoritative guidance)

• Handle in a chemical fume hood, minimizing dust/aerosol generation. Wear appropriate PPE: lab coat, safety glasses, and disposable nitrile gloves. Upgrade PPE if SDS indicates higher hazard classes.
• Avoid incompatible materials until specific functional groups are known; as a default, keep away from strong oxidizers, strong acids/bases, and reducing agents.
• In case of skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing. If inhaled: move to fresh air. If ingested: rinse mouth; seek medical attention. Always follow institutional SOPs.
• Waste disposal: collect in appropriate organic waste stream; segregate halogenated from non-halogenated solvents when applicable. Follow local regulations.

Stability notes (general for small molecules)

• Low-temperature storage (−20 °C) helps preserve integrity by slowing hydrolysis, oxidation, and isomerization. Limit freeze–thaw by preparing single-use aliquots.
• Protect from light and moisture unless stability is confirmed. Dry under inert gas after opening if hygroscopicity is suspected.

Solvent Selection

Item-specific facts (from Product Data)

• No solvent recommendations are specified for this item; refer to CoA/Spec Sheet.

General solvent strategy for unknown chemotypes

• Primary stock solvent: DMSO is the standard for discovery libraries due to broad solubility and assay compatibility at ≤1% v/v.
• Secondary options: MeOH or ACN for analytical sample prep; DMF or DMA when DMSO solubility is inadequate (screen assay tolerance first).
• Aqueous work: If water solubility is required, consider cosolvent systems (e.g., DMSO 5–20% with buffer), surfactants (0.01–0.05% Tween-20) when compatible, or pH adjustment if the compound is ionizable.

Comparison (general, literature)

• DMSO: very high solvating power; can affect enzyme kinetics at >1%.
• MeOH/ACN: volatile, LC-MS friendly; lower solvency breadth than DMSO.
• DMF/DMA: strong polar aprotics; less volatile, may interfere in some bioassays.

Practical tips

• Prepare 10–50 mM DMSO stocks, filter (0.2 µm PTFE) if particulates persist, and aliquot to minimize freeze–thaw.
• For LC method development, start with MeCN/H2O gradients; switch to MeOH if peak shape is poor.
• If precipitation occurs on dilution to buffer, increase DMSO fraction incrementally or warm gently and vortex/sonicate.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at −20 °C.
• Shipping: Ice chest + ice pads.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general guidance for library compounds)

• Solvent: Use anhydrous DMSO for primary stocks unless the CoA specifies otherwise. Typical stock concentration: 10–50 mM.
• Technique: Allow vial to equilibrate to room temperature in a desiccated environment before opening to prevent moisture condensation. If hygroscopic, handle quickly and reseal under dry nitrogen/argon.
• Aliquoting: Prepare single-use aliquots (e.g., 10–50 µL) in low-bind tubes or plates to minimize freeze–thaw cycles.

Short-term handling

• Keep on ice or at 2–8 °C during assay setup if stability is uncertain. Protect from light if chromophores are suspected or as a precaution.

Long-term stability monitoring

• Periodically verify integrity by analytical HPLC and LC-MS after 3–6 months of storage. Document any observed changes and refresh stocks as needed.

Note

• For any missing specifications (molecular weight, solubility, salt form), consult the batch-specific CoA/Spec Sheet prior to use.

Structure and Identity

Item-specific facts (from Product Data)

• Product name/code: UBCS039 (SKU: U414262)
• CAS: 358721-70-7
• PubChem CID: 2803797
• InChIKey: 33202 (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.
• Category: Small molecule compound library member (小分子和化合物库)

Interpretive notes (general)

• Without a structure (SMILES/InChI) or formula, functional groups, ring systems, and stereochemistry cannot be summarized for this specific item.
• Compound library members such as UBCS039 are typically single, well-defined small molecules intended for screening and discovery workflows; identity is normally confirmed by NMR, MS, and HPLC purity data on the accompanying CoA.

Practical guidance

• For assay planning, request or consult the CoA/Spec Sheet for: full IUPAC name, structure depiction, exact mass, and spectral data. These are essential for LC-MS method setup, isotopic pattern matching, and calculating dosing concentrations.
• If importing the structure into ELNs or screening databases, use the supplier-provided SMILES or SDF to avoid transcription errors. If only a CAS/CID is provided, validate against PubChem prior to use in cheminformatics pipelines.

Synthetic Utility

Item-specific facts

• The structure and functional groups of UBCS039 are not provided; therefore, specific synthetic reactivity or transformation pathways cannot be outlined for this item.

General considerations for using library compounds synthetically

• If repurposed as a building block, obtain full structural information and evaluate handle compatibility (e.g., halogens for cross-coupling, amines/alcohols/acids for condensation chemistry).
• Confirm protecting-group patterns and stability under planned conditions (acid/base, redox, heat). Run micro-scale scouting reactions first to probe stability and solubility.
• Analytical control: Monitor with LC-MS to detect degradation, over-reaction, or isomerization. Where stereochemistry may be present, use chiral HPLC or NMR methods as appropriate.

Documentation

• Record batch identifiers and spectral data from the CoA to maintain lineage of downstream derivatives for IP and reproducibility.

Target Specificity

Not applicable

• No target, epitope, or biological specificity information is provided for UBCS039. This section typically applies to biological reagents (antibodies, proteins), not to unspecified small molecules.

Recommendation

• If screening identifies putative targets, report the data with assay formats, conditions, and counterscreens, and validate with orthogonal biophysical methods.

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 358721-70-7, the molecular formula is C16H13N3, and the molecular weight is 247.29 g/mol. InChIKey BSOBGTYXYGHUTD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.