Lith-O-Asp - ≥98% , CAS No.881179-02-8

CAS: 881179-02-8 Cat. No.: L1439871 PubChem CID: 156599238

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Lith-O-Asp is a sialytransferase (ST) inhibitor, with IC 50 s of 12-37 μM.

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC(CCC(=O)O)C1CCC2C1CCC3C2CCC4C3(CCC(C4)OC(=O)C(CC(=O)O)N)C

IUPAC Name

(4R)-4-[(3R,5R,8S,9S,10S,17R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

InChIKey

PCNDSKIQPVWNHN-PIOTZMDFSA-N

INCHI

1S/C27H43NO6/c1-15(3-10-24(29)30)18-6-7-20-19(18)8-9-22-21(20)5-4-16-13-17(11-12-27(16,22)2)34-26(33)23(28)14-25(31)32/h15-23H,3-14,28H2,1-2H3,(H,29,30)(H,31,32)/t15-,16-,17-,18-,19?,20?,21+,22+,23+,27+/m1/s1

PubChem CID

156599238

Application Protocols

No tested applications or protocols are provided in the Product Data for Lith-O-Asp.

• Item-specific recommendations (from Product Data)

  • None provided; Not specified for this item.

• General small-molecule handling protocols

  • Stock solution preparation: dissolve in anhydrous DMSO to 10–50 mM, vortex, sonicate if necessary, and sterile-filter if required by your assay.
  • Working solutions: dilute into assay buffer with gentle mixing; maintain final DMSO ≤0.5–1% unless your system tolerates more.
  • Plate handling: avoid repeated freeze–thaw of stock plates; use single-use aliquots. Seal plates with solvent-resistant films.
  • Stability checks: re-assess by LC–MS after 1–4 weeks of storage at 2–8 °C or after any temperature excursion.

For any application-specific conditions (e.g., enzyme assays, cell-based exposure, imaging), develop and validate internally once structural and solubility characteristics are confirmed.

Biological Roles

No biological function or target is specified for Lith-O-Asp in the Product Data. Therefore, no item-specific roles can be assigned.

• General guidance for small-molecule probes

  • If Lith-O-Asp is intended as a biochemical probe, confirm on-target activity with orthogonal assays and appropriate negative controls.
  • Assess off-target liabilities via counterscreens (e.g., cytotoxicity, reporter interference, redox activity).
  • Evaluate physicochemical properties driving bioactivity (logD, pKa, solubility, permeability) once structural data are available.

• ADME and stability (general considerations)

  • For in vitro studies, verify chemical stability in assay buffer over time and in the presence of reducing agents or metal ions.
  • Avoid assumptions about membrane permeability or efflux liability without measured data.

Any claims regarding mechanism of action, pathways, or targets for this specific item: Not specified for this item; refer to CoA/Spec Sheet and primary literature once structural identity is confirmed.

Buffer Applications

Buffer-related usage is not typically applicable without knowing the acid–base properties of the compound.

• Item-specific buffering capacity and pKa values: Not specified for this item; refer to CoA/Spec Sheet.

• General laboratory practice (if solutions must be prepared)

  • Use a compatible solvent system (often DMSO stock, diluted into phosphate- or HEPES-buffered saline to the required working concentration).
  • Monitor pH after addition of organic cosolvent; adjust to target pH with minimal volume of acid/base.
  • Filter sterilize through 0.22 µm PTFE or PES if solutions will be stored or used in cell-based assays, provided the compound is filter-stable.

If a defined buffer system is required for activity or stability, this must be established experimentally for Lith-O-Asp; no item-specific buffer recommendations are available.

Green Alternatives

In the absence of a defined use case for Lith-O-Asp, consider solvent and process choices that minimize environmental impact when handling small molecules.

• Greener solvent choices (general guidance)

  • Replace DMF/NMP where feasible with safer polar aprotics: Cyrene, propylene carbonate, or dimethyl sulfone (method-dependent).
  • Favor ethanol, isopropanol, ethyl acetate, and 2-MeTHF over chlorinated solvents for workups/purifications when compatible.
  • Use water or aqueous buffer systems for assays whenever solubility and assay design permit.

• Process intensification

  • Miniaturize screening assays (low microliter volumes) to reduce solvent usage.
  • Use solid-phase extraction or supercritical CO2 for cleaner purifications when applicable.

• Comparison snapshot (general)

  • DMSO vs alternatives: DMSO is effective and relatively benign but persistent; ethanol may suffice for some compounds and is easier to remove, while acetonitrile has higher environmental burden—balance performance and EHS needs.

• Waste reduction

  • Consolidate mother-plate preparations and standardize concentrations to minimize discarded remnants.

Item-specific green metrics (E-factors, solvent inventories, energy inputs): Not specified for this item; refer to internal process documentation.

Pharmaceutical Uses

No excipient role, compendial status, or formulation use is provided for Lith-O-Asp in the Product Data. This product is sold strictly for research use only.

• Item-specific pharmacopeial recognition: Not specified for this item; refer to CoA/Spec Sheet if applicable.

• General considerations (research/formulation screening only)

  • If used in pre-formulation research, establish solubility in pharmaceutically relevant vehicles (e.g., PEG 400, aqueous buffers, cyclodextrins) and quantify stability under light/oxidative stress.
  • For salt/solid form screening, characterize potential hydrates/solvates and polymorphs via PXRD/DSC/TGA once structure is confirmed.

No clinical or therapeutic claims are made or implied. For research use only.

Physical Properties

Item-specific values are not provided in the Product Data. Do not treat any values as specifications unless they appear on the CoA/Spec Sheet.

• Item-specific (from Product Data)

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

• Literature/computed properties

  • No literature values can be assigned without an unambiguous structure. Typical properties such as melting point, boiling point, logP, pKa, refractive index, and density are therefore not reported here.

• Practical characterization (general guidance for small molecules)

  • Solubility screening: evaluate in DMSO (up to 10–100 mM), water, and common cosolvents (MeOH, EtOH, acetonitrile, DMF). Begin at room temperature, then gently warm (≤40 °C) or sonicate if needed.
  • Thermal behavior: use DSC/TGA if solid to understand polymorphism and thermal stability; use VT-NMR if solution stability is a concern.
  • Hygroscopicity: if the material appears deliquescent or cakes on air exposure, handle in a dry box or quickly recap after use.

All definitive physical constants for this specific item: Not specified for this item; refer to CoA/Spec Sheet and SDS.

Quality and Grades

• Item-specific (from Product Data)

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

• What to expect in Aladdin Scientific small-molecule library items (general guidance)

  • Identity confirmation: typically supported by LC–MS and/or NMR; see CoA for the exact tests used for this lot.
  • Purity reporting: often presented as HPLC area % at a specified wavelength/gradient. Note that HPLC area % differs from weight % and may vary with method.
  • Water/volatile content: may be reported by KF or TGA if relevant. If not on the CoA, assume not specified.
  • Residual solvent and counterions/salts: if present, they will be declared on the CoA.

• Stabilizers/additives

  • No stabilizer is declared in the Product Data. If the CoA lists a stabilizer or form (salt, solvate, hydrate), handle and calculate concentrations accordingly.

• Practical QC tips (general)

  • Re-check purity by your in-house LC method on receipt to harmonize with your screening platform.
  • If you require low UV background for bioassays or chromatography, verify UV cutoff and impurity profile experimentally; Not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

No reaction-specific role is provided for this item in the Product Data. If Lith-O-Asp is being used as a screening ligand, probe, or building block, use the following general guidance for small molecules in discovery workflows.

• Discovery and screening (general)

  • Prepare stable DMSO stocks (10–50 mM) and verify integrity by periodic LC–MS.
  • Employ orthogonal assay formats to rule out aggregation or redox cycling; include detergent controls and counter-screens.

• As a synthetic substrate or intermediate (if applicable)

  • Without a defined structure, do not assume specific reactivity. If functional groups are later confirmed (e.g., carboxylates, amides, halides), choose conditions standard for those motifs and validate on small scale.

• Analytical characterization

  • LC–MS: develop a short gradient (e.g., 5–95% MeCN in 0.1% formic acid over 5–10 min) to monitor purity and stability.
  • NMR: acquire 1H, 13C, and 2D sets if structural confirmation is required; assess solution stability by re-running after 24–48 h in assay solvent.

• Stability and compatibility

  • Screen stability versus pH (e.g., pH 5, 7.4, 9), light, and oxidants to identify handling precautions.

Any application claims specific to Lith-O-Asp: Not specified for this item; refer to CoA/Spec Sheet.

Reaction Conditions

No standard reaction conditions are defined for Lith-O-Asp in the Product Data. The following are general guidelines for small-molecule handling in synthesis or derivatization once functional groups are identified.

• Solvent selection (general)

  • Polar aprotic (DMF, DMSO, MeCN) for many coupling and substitution reactions; alcohols for solvolysis or esterifications; 2-MeTHF/EtOAc for greener alternatives.

• Temperature and atmosphere

  • Start at ambient temperature; escalate cautiously based on stability screens (TLC/LC–MS). Use inert atmosphere (N2/Ar) if air/moisture sensitivity is suspected.

• Bases, acids, and catalysts

  • Choose mild bases (DIPEA, K2CO3) or acids (AcOH, TFA) until stability is known. For couplings, standard agents (HATU/EDC/Oxyma; Pd catalysts for cross-couplings) may be used if compatible with identified functional groups.

• Workup and isolation

  • Quench carefully; avoid conditions that could hydrolyze or decompose sensitive motifs. Use buffered aqueous workups when pH liability is suspected.

Item-specific optimal conditions, catalyst loadings, and yields: Not specified for this item; consult internal method development and CoA if available.

Safety and Handling

Use standard precautions for handling research-use small molecules. Follow your institution’s EHS guidance and consult the SDS for authoritative safety information.

• Item-specific hazard data (from Product Data)

  • Signal Word: Not specified for this item; refer to SDS.
  • H-Statements: Not specified for this item; refer to SDS.
  • GHS Classification: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (general guidance)

  • PPE: safety glasses, lab coat, disposable nitrile gloves. Consider splash protection and fume hood use when weighing or preparing solutions.
  • Avoid inhalation of dust/aerosols and skin contact. Prevent ingestion.
  • Incompatibilities: unknown for this specific item; as a precaution, avoid strong oxidizers, strong acids/bases, and reactive reducing agents unless compatibility is confirmed.
  • First aid overview: rinse skin/eyes with water for ≥15 min on contact; move to fresh air on inhalation; seek medical attention if symptoms persist. Refer to SDS for detailed instructions.

• Handling and disposal

  • Weigh promptly to minimize atmospheric moisture uptake.
  • Prepare solutions in a fume hood; cap DMSO/organic solutions tightly to prevent evaporation and water uptake.
  • Dispose of waste according to local regulations; segregate halogenated vs non-halogenated solvent waste as applicable.

Research Use Only. Not for human or veterinary use.

Solvent Selection

With structure and polarity unspecified, begin with broadly compatible solvents used for screening compounds.

• Primary stock solvent strategy (general guidance)

  • DMSO: first-choice for many small molecules; target 10–50 mM mother stocks. Filter-sterilize if needed (PTFE) and aliquot to minimize freeze–thaw.
  • Alternatives for limited DMSO solubility: DMF, NMP, ethanol, methanol, or acetonitrile. Start at low volumes and titrate with aqueous buffers for working solutions.

• Aqueous compatibility

  • If water solubility is unknown, prepare DMSO concentrates then dilute into buffer ensuring final DMSO ≤0.5–1% for biochemical assays where tolerated.
  • Use surfactants (e.g., 0.01–0.05% Tween 20) only if your assay permits and if precipitation is observed.

• Polarity and miscibility notes (general)

  • DMSO, DMF, NMP: high polarity, water-miscible—maximizes dissolution of polar/neutral heterocycles.
  • Methanol/ethanol: protic, water-miscible—use when hydrogen bonding aids solubility.
  • Acetonitrile: aprotic, water-miscible—good for LC and clean evaporation.

• Practical tips

  • Confirm clarity after dilution; inspect for Tyndall scattering/precipitation.
  • Record exact solvent composition in ELN; reproducibility in screening depends on solvent history and age.

Item-specific solubility parameters and UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

• Item-specific conditions (from Product Data)

  • Storage Conditions: Store at 2–8 °C.
  • Shipped In: Wet ice.

• Solid handling (if supplied as a solid; item-specific appearance not provided)

  • Keep container tightly closed. Minimize exposure to air and moisture.
  • Equilibrate to room temperature before opening to prevent condensation.

• Solution handling

  • Prepare concentrated DMSO stocks (e.g., 10–50 mM) in dry conditions. Aliquot into amber vials or plates to minimize light and air exposure if the compound is light/air sensitive.
  • Recommended storage of stock solutions: 2–8 °C for short term (days to weeks) or −20 °C for longer term, depending on stability. Avoid repeated freeze–thaw cycles.

• Reconstitution guidance

  • Solvent choice: begin with DMSO; if insoluble, evaluate DMF, NMP, MeOH, EtOH, or MeCN. Document final solvent composition.
  • If preparing aqueous working solutions, add organic stock slowly to vigorously stirred buffer to reduce precipitation; filter if compatible.

• Stability notes

  • Item-specific stability, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet and SDS. Monitor for discoloration or precipitate formation as signs of degradation.

Research Use Only.

Structure and Identity

Brief overview: Lith-O-Asp is listed in our small-molecule compound library. Item-specific structural identifiers are largely not provided in the current listing; please consult the CoA/Spec Sheet for definitive identity data.

• Item-specific (from Product Data)

  • Product Name: Lith-O-Asp (SKU: L1439871)
  • CAS: 881179-02-8
  • PubChem CID: 156599238
  • InChIKey: 273874 (as provided; full InChIKey not specified for this item)
  • 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 product name suggests a small organic molecule; however, specific functional groups, ring systems, and stereochemistry are not provided in the Product Data. Do not infer structure from the name alone.

• Practical identity control (general best practice)

  • Verify identity by orthogonal methods when possible: HRMS (exact mass), 1H/13C NMR, and LC–MS retention time match to reference.
  • If chiral, confirm enantiomeric purity by chiral HPLC (only if specified in CoA).

Synthetic Utility

Without a disclosed structure, specific synthetic reactivity for Lith-O-Asp cannot be detailed.

• General strategies for leveraging unknown or library compounds in synthesis

  • If Lith-O-Asp is a building block, identify functional handles (e.g., halides, boronates, carboxylates, amines) by spectroscopic analysis, then select appropriate coupling chemistry (Suzuki–Miyaura, amide coupling, SNAr, etc.).
  • Protecting-group considerations should follow from observed functional groups; confirm compatibility with intended reaction conditions.
  • Map potential liabilities (e.g., base- or acid-labile motifs) through small-scale scouting experiments.

• Purification and analysis

  • Use LC–MS guided flash chromatography for rapid method development; switch to preparative HPLC if high purity is required.
  • Confirm structure of derivatives by 2D NMR (HSQC/HMBC/COSY) and HRMS.

Item-specific functional groups and reactivity: Not specified for this item; refer to CoA/Spec Sheet.

Target Specificity

Target, pathway, or biomolecular specificity for Lith-O-Asp is not provided in the Product Data.

• Item-specific target/epitope/biomolecule: Not specified for this item; refer to CoA/Spec Sheet and primary literature if available.

• General recommendations for target validation (for small-molecule probes)

  • Use concentration–response curves across multiple assay formats.
  • Confirm engagement by biophysical methods (e.g., DSF, ITC, SPR) where applicable.
  • Employ genetic controls (knockout/knockdown) to corroborate on-target effects in cell-based systems.

Foire aux 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 881179-02-8. InChIKey PCNDSKIQPVWNHN-PIOTZMDFSA-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.