HEC96719 - ≥98% , CAS No.2181834-03-5

CAS: 2181834-03-5 Cat. No.: H1440740 Formula: C₂₉H₂₂Cl₂N₂O₅ Molecular Weight: 549.40

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

HEC96719 is a selective and orally active tricyclic farnesoid X receptor ( FXR ) agonist with EC 50 values of 1.37 and 1.55 nM by time-resolved fluorescence energy transfer (TR-FRET) and luciferase reporter assays, respectively. HEC96719 significantly improves non-alcoholic steatohepatitis (NASH) and liver fibrosis with favorable tissue distribution in liver and intestine. HEC96719 can be used for the research of non-alcoholic steatohepatitis.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

Molecular Weight

549.40

Application Protocols

Item-specific facts (from Product Data)

• No tested applications or validated protocols are provided for this item.

Applicability statement

• Because there are no catalog-verified protocols, end users should develop and validate procedures suited to their assays or workflows. Refer to your institution’s SOPs.

General suggestions (not product-validated)

• Stock preparation: If supplied as a solid, consider preparing a 10–50 mM stock in anhydrous DMSO, filter-sterilize if needed, and aliquot. If supplied in solution, use as received and minimize freeze–thaw.
• Dose–response: Use serial dilutions (e.g., 1:3 or 1:2) maintaining constant vehicle percentage. Include vehicle controls and, if available, an orthogonal positive control.

Note

• These are generic best practices only and not validated for this specific product.

Biological Roles

Item-specific facts (from Product Data)

• No biological function or role is specified for this compound.

Applicability statement

• Without a disclosed structure or annotation, no definitive biological roles, targets, or pathway involvements can be assigned. This product is supplied strictly for research use and discovery screening.

General considerations (literature/general)

• If and when the structure is available, bioinformatic tools (SEA, SwissTargetPrediction) and chemotype-enriched databases can suggest putative target classes to prioritize assays.
• Physicochemical properties (cLogP, TPSA, pKa) can guide expectations for cell permeability, efflux susceptibility, and subcellular distribution.
• For phenotypic screens, track metadata such as batch, age, and solvent percentage to distinguish compound effects from vehicle or degradation artifacts.

Compliance note

• No medical or clinical claims are made. Any biological activity must be established experimentally under your laboratory’s assay conditions and verified with orthogonal methods.

Buffer Applications

Applicability statement

• Buffer systems per se are not applicable to an unspecified small-molecule library member. However, buffer compatibility is often critical for dosing compounds from DMSO stocks into biochemical or cell-based assays.

General guidance (literature/general)

• Common buffers: PBS, HEPES, Tris, and MOPS at physiological ionic strength. Maintain DMSO at a constant final v/v (often ≤0.5–1%) across all wells.
• Precipitation avoidance: Adjust buffer pH relative to compound pKa (if known) and add the compound as a concentrated DMSO stock under vigorous mixing to prevent local supersaturation.
• Detergents: For membrane targets or hydrophobic chemotypes, 0.01–0.05% nonionic detergents (Tween-20, Pluronic F-68) can improve dispersion; verify assay tolerance.
• Protein binding: High serum/protein content can reduce free fraction; consider low-binding plates and assess recovery.

Item-specific note

• No buffer recipes or pKa are specified for this item; refer to CoA/Spec Sheet and conduct a small solubility screen in your assay buffer before full campaign use.

Green Alternatives

Context

• In the absence of structure-specific hazards or solvent requirements, greenness considerations focus on solvent choice and workflow design for screening and handling.

Greener practices (general)

• Prefer DMSO/water systems for stock and dilution rather than chlorinated solvents.
• Minimize DMF, NMP, and dichloromethane in any preparation or cleanup; select ethanol, isopropanol, ethyl acetate, or 2-MeTHF when feasible.
• Use micro-scale aliquoting to reduce waste and extend shelf life, lowering the need for repeated synthesis/purchase.
• Implement 96/384-well compatible low-dead-volume tips and sealed storage plates to reduce evaporation and VOC emissions.

Trade-offs

• DMSO is not benign but offers high solvency and low volatility; ethanol is greener but may not dissolve hydrophobic chemotypes.
• 2-MeTHF is a greener ether for synthesis versus THF but may have different peroxide formation behavior and water miscibility; verify suitability.

Quick comparison (general)

• DMSO: Broad solubility, miscible with water; typical for assay stocks.
• Ethanol: Greener, volatile; limited solubility envelope, good for rapid drying.
• Ethyl acetate: Greener extraction solvent; not for aqueous assay dosing.

Item-specific note

• No green metrics (EHS scores, PMI) are specified for this item; refer to the SDS/CoA for any hazard statements before final solvent selection.

Pharmaceutical Uses

Applicability statement

• No pharmacopeial status, excipient role, or formulation use is specified for this item. It is offered for research use only and is not intended for human or veterinary applications.

General context (literature/general)

• In early discovery, library compounds can be evaluated for developability-relevant properties (solubility, stability, permeability) but are not excipients or approved actives.
• If progression is contemplated, ensure availability of an impurity profile, salt form selection, and polymorph screening. Such activities are outside the scope of this catalog entry and depend on the disclosed structure.

Compliance note

• No therapeutic or clinical claims are made for this product.

Physical Properties

Item-specific facts (from Product Data)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Physical constants (bp, mp, density, refractive index, logP, pKa, solubility): Not specified for this item; refer to CoA/Spec Sheet.

Context and guidance (literature/general)

• Physical properties will depend on the unknown structure (aromaticity, hydrogen-bond donors/acceptors, ionizable groups, and molecular weight). For library compounds:
  • Solubility: Many screening compounds are supplied or prepared as 10–50 mM DMSO stocks; aqueous solubility after dilution depends on polarity and ionization state.
  • Ionization: If pKa data are available, use Henderson–Hasselbalch to choose buffer pH >1–2 units away from pKa to minimize precipitation during aqueous dilution.
  • Solid-state: Hygroscopic or amorphous solids may show broadened melting transitions; confirm by DSC or melting point if relevant to QC.
  • Partitioning: cLogP/cLogD inform permeability and aqueous compatibility; compute with cheminformatics tools (e.g., ALOGPS, RDKit) once the structure is known.

Actionable next steps

• Retrieve the CoA/Spec Sheet for this CAS to obtain definitive specifications. If absent, determine solubility and pKa experimentally (UV plateau method, potentiometric titration) before high-throughput screening.

Quality and Grades

Item-specific facts (from Product Data)

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

Interpretation and guidance (general)

• Library compounds are commonly provided at ≥90–95% purity by LC/UV or LC–MS. However, without an explicit statement, no assumption should be made for this item.
• Typical QC elements for small-molecule libraries (not guaranteed for this product unless stated on CoA):
  • Identity: 1H NMR, HRMS/LC–MS, sometimes 13C NMR.
  • Purity: LC at multiple wavelengths (e.g., 210/254/280 nm) and/or ELSD; report area%.
  • Salt form/solvent of crystallization: Verified by NMR/HRMS/elemental analysis.
  • Water/volatile content: Karl Fischer/TGA for solids; “Not specified for this item; refer to CoA/Spec Sheet.”
• If stabilizers or form (free base vs. salt) are relevant, they will be explicitly stated on the CoA; none are provided here and should not be assumed.

Best practices

• Prior to screening, verify purity and identity on receipt (quick LC–MS). Document batch number and reconcile with the CoA. If purity is a concern, consider re-purification or preparing fresh aliquots to minimize degradation.

Reaction and Applications

Item-specific facts (from Product Data)

• Manufacturer Applications: Not specified for this item.

Applicability statement

• This product is listed under a small-molecule/compound library category and is generally intended for research screening and discovery rather than as a commodity reagent for named synthetic transformations. No specific reaction-use claims can be made without structure and reactivity data.

General research applications (literature/general)

• Primary uses: Hit identification in HTS, fragment/campaign screening, orthogonal confirmation assays, and early SAR exploration after structure disclosure.
• Profiling: Can be employed in biochemical or cell-based assays, chemoproteomics (if bearing suitable handles via derivatization), or phenotypic screens, contingent on solubility and stability.
• Practical tips: Prepare replicate aliquots to reduce freeze–thaw; validate compound integrity by LC–MS before and after assays; track lot numbers and concentration by quantitative NMR or UV if chromophores are present.

Non-applicable notes

• Without a defined functional group profile, guidance on participation in specific reactions (e.g., cross-coupling, nucleophilic substitutions) is not applicable. Refer to the structure on the CoA to determine any synthetic utility.

Reaction Conditions

Applicability statement

• Specific reaction conditions are not applicable for this product as no structure or reactivity information is provided, and it is not positioned as a reagent for named transformations.

General guidance (literature/general)

• If used as a substrate in follow-up chemistry after hit identification, conditions will depend entirely on functional groups present. Standard practice is to consult the primary literature for the scaffold class and adapt solvent, temperature, and catalyst systems accordingly.

Item-specific note

• No temperatures, catalysts, or yields are specified for this item; refer to CoA/Spec Sheet and relevant literature when structure is available.

Safety and Handling

Item-specific facts (from Product Data)

• GHS Classification, Signal Word, H-Statements, Pictograms: Not specified for this item; refer to SDS.
• Storage Conditions: Store at 2–8°C.
• Shipped In: Wet ice.

General safety guidance (not specific to this item; consult SDS for authoritative instructions)

• Handling: Work in a fume hood or well-ventilated area. Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust/vapors and skin contact.
• Unknown hazard profile: In the absence of hazard data, treat as potentially harmful/irritant. Avoid ingestion and environmental release. Keep away from incompatible reagents until identity and reactivity are confirmed.
• First aid (general):
  • Skin/eye contact: Rinse with water for several minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical advice if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Fire response: Use CO2, dry chemical, or foam as appropriate for surrounding materials. Many organic solids/liquids are combustible.
• Storage compatibility: Until structure is known, segregate from strong oxidizers, strong acids/bases, and sources of ignition. Maintain at 2–8°C as specified and protect from light/moisture if recommended on the CoA/SDS.
• Waste: Dispose according to local regulations; collect in compatible organic waste streams unless aqueous.

Solvent Selection

Item-specific facts (from Product Data)

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

General guidance for small-molecule library members (literature/general)

• Primary vehicle: DMSO is the standard solvent for discovery libraries due to broad solvating power and compatibility with biochemical assays at ≤0.5–1% v/v.
• Aqueous dilution: For plate-based assays, prepare concentrated DMSO stocks (e.g., 10–50 mM) and dilute into buffered media (PBS, HEPES, assay buffer). Maintain constant DMSO percentage across wells.
• Alternative solvents: If DMSO is unsuitable, consider DMF, ethanol, or 2-methyltetrahydrofuran (for synthetic operations). Verify assay tolerance to each vehicle.
• Adjusting pH/ionization: Weak acids/bases may dissolve better when converted to their salts. Avoid large pH excursions that disrupt biological assays.
• Solubility troubleshooting: Sonication, gentle warming (≤37°C), or co-solvent micropercentages (Tween-80, PEG-400) can help, but validate assay compatibility.

Comparison (general)

• DMSO vs. ethanol: DMSO offers higher solvency and lower volatility; ethanol is more assay-friendly at low percentages but has narrower solubility coverage.
• DMSO vs. DMF: Similar solvency; DMSO is typically preferred for bioassays due to lower toxicity profile and better water miscibility.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage Conditions: Store at 2–8°C.
• Shipped In: Wet ice.
• Specific reconstitution solvent, concentration, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not product-specific)

• Upon receipt: Inspect packaging for condensation or leaks. Record lot number and date.
• If supplied as a solid: Allow to equilibrate to room temperature in a desiccator before opening to avoid moisture uptake. Prepare concentrated stocks in anhydrous DMSO or appropriate solvent based on solubility tests. Filter if sterility is required.
• If supplied in solution: Mix gently to homogenize; avoid bubble formation. Aliquot into low-bind tubes to minimize adsorption and freeze–thaw cycles.
• Stability: Many library compounds are stable for months at 2–8°C, but hydrolysis/oxidation risk depends on functional groups. For long-term storage, consider frozen aliquots (–20 to –80°C) if permitted by the CoA/SDS and avoid repeated thawing.
• Light/moisture: If chromophores or labile groups are suspected, protect from light and humidity pending structural confirmation.

Authoritative source

• For definitive instructions, including any compound-specific precautions, consult the SDS and CoA/Spec Sheet for CAS 2181834-03-5.

Structure and Identity

Item-specific facts (from Product Data)

• SKU: H1440740
• Product Name: HEC96719
• CAS: 2181834-03-5
• 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.

Notes on structural description

• Structural features (rings, heteroatoms, functional groups, stereochemistry) are not provided in the Product Data and cannot be inferred without a structure file. Consult the CoA/Spec Sheet or vendor SD file for this library member to understand functional groups, potential ionizable centers, and stereochemical configuration.

General guidance (literature/general)

• For small-molecule library members, a 2D structure depiction typically highlights core scaffolds and exit vectors. If stereochemistry exists, ensure the exact isomer is captured in SMILES/InChI (use isomeric SMILES). Assigning a clear identifier (SMILES/InChIKey) is critical for informatics workflows, inventory management, and SAR analyses.

Synthetic Utility

Applicability statement

• Without a disclosed structure, functional groups, or reactivity profile, specific synthetic transformations cannot be recommended. This item is positioned as a library compound rather than a general synthetic building block or reagent.

General considerations (literature/general)

• If the structure becomes available and contains common handles (e.g., aryl halides, boronates, amines, acids), standard cross-coupling, amide coupling, or N-alkylation strategies may apply for analog generation.
• For SAR work, ensure the exact lot and stereochemical integrity are maintained; re-synthesize as needed to confirm structure–activity relationships.

Item-specific note

• No synthetic-grade specifications, stabilizers, water content, or metal limits are provided for this item; refer to the CoA/Spec Sheet if synthetic derivatization is planned.

Target Specificity

Item-specific facts (from Product Data)

• No target, selectivity profile, or affinity data are provided for this compound.

Applicability statement

• Without biological annotation, no statements can be made about target specificity or off-target risk. Any such data must come from your assays or vendor-supplied characterization when available.

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 2181834-03-5, the molecular formula is C29H22Cl2N2O5, and the molecular weight is 549.40 g/mol.

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.