SI-113 - ≥98% , CAS No.1392816-46-4

CAS: 1392816-46-4 Cat. No.: S1439852 PubChem CID: 52951544

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

SI-113 is a SGK1 inhibitor, with an IC 50 of 600 nM. SI113 induces autophagy.

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.

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1=CC=C(C=C1)CCNC2=C3C=NN(C3=NC(=N2)NCCO)C=CC4=CC=CC=C4

IUPAC Name

2-[[1-[(Z)-2-phenylethenyl]-4-(2-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

InChIKey

LAOYAWHHLUVMFT-QINSGFPZSA-N

INCHI

1S/C23H24N6O/c30-16-14-25-23-27-21(24-13-11-18-7-3-1-4-8-18)20-17-26-29(22(20)28-23)15-12-19-9-5-2-6-10-19/h1-10,12,15,17,30H,11,13-14,16H2,(H2,24,25,27,28)/b15-12-

Isomeric SMILES

C1=CC=C(C=C1)CCNC2=C3C=NN(C3=NC(=N2)NCCO)/C=C\C4=CC=CC=C4

PubChem CID

52951544

Application Protocols

Manufacturer-tested applications, recommended dilutions/conditions: Not specified for this item; refer to CoA/Spec Sheet.

General best practices (for planning only; not item specifications)

• Prepare concentrated DMSO stocks and dilute into assay buffer or media immediately before use. Include vehicle controls. Verify solubility and absence of precipitation at working concentrations.
• Confirm exposure times and concentration ranges empirically for your model. For cellular assays, monitor DMSO tolerance.

Biological Roles

Literature/general background (no medical claims)

• SI-113 is widely referenced as a small-molecule chemical probe used to interrogate signaling mediated by serum- and glucocorticoid-regulated kinase 1 (SGK1), a serine/threonine kinase involved in cellular processes such as ion transport regulation, cell survival signaling, and transcriptional modulation via downstream effectors (e.g., NEDD4-2, FOXO family) in various models.
• As a research tool, SI-113 is typically employed to perturb SGK1-associated pathways to study phosphorylation events, feedback loops with PI3K–AKT–mTOR signaling, and phenotypic outcomes in cells. Effects can be context-dependent and may reflect both on-target and potential off-target interactions; orthogonal validation is recommended.
• Readouts often include kinase activity assays, phospho-specific immunoblotting, transcriptomic responses, and functional cellular phenotypes (proliferation, survival, transport activity) in controlled research settings.

Item-specific biological characterization, potencies, or selectivity panels: Not specified for this item; consult primary literature for SI-113 and verify details experimentally for your system.

Buffer Applications

Not typically applicable. SI-113 is a bioactive small-molecule tool compound and does not serve as a buffering agent.

General handling note

• When preparing working solutions, dilute DMSO stocks into appropriate biological buffers (e.g., PBS, HBSS, assay-specific buffers) suitable for your experimental design. Maintain DMSO at levels tolerated by your system. Item-specific buffer compatibility and limits are not provided; verify empirically.

Green Alternatives

Context

• For bioassay use, the principal environmental considerations are solvent choice, stock solution stability, and minimizing hazardous waste.

Greener handling strategies (general guidance)

• Prefer DMSO over DMF for stock solutions: DMSO is lower volatility, has a better safety profile, and is widely accepted in biological laboratories.
• Minimize solvent volumes: Use concentrated stocks to reduce total DMSO usage while staying within assay-tolerated limits.
• Aqueous vehicles: Where feasible, increase aqueous content using buffer, biocompatible surfactants, or cyclodextrin inclusion complexes to reduce organic solvent load (empirical optimization required).
• Waste reduction: Plan plate maps to limit overage and adopt microscale dosing (acoustic or pin tools) to lower waste and exposure.

Illustrative comparison (general)

• DMSO: High solvency, broad assay compatibility at low v/v, low VOC concerns—commonly preferred.
• Ethanol: More volatile and often less tolerated biologically—use sparingly.
• DMF: Effective solvent but less desirable due to toxicity and handling concerns.

Item-specific greener formulation data: Not specified for this item; refer to CoA/Spec Sheet.

Pharmaceutical Uses

Not applicable as a finished pharmaceutical or excipient.

General notes

• SI-113 is offered for research use only and is not intended for human or veterinary use, diagnostic procedures, or as an excipient. It is not described here with any pharmacopeial monograph.
• Any formulation activities should be restricted to laboratory research contexts (e.g., preparing DMSO stocks for in vitro assays). No GMP-related specifications or clinical-use guidance are provided for this item.

Physical Properties

Item-specific facts (from Product Data)

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

Literature/general values and guidance (not product specifications)

• Physical constants (mp/bp, density, pKa, logP, refractive index) are not provided in the product data. Public databases (e.g., PubChem CID 52951544) may list calculated parameters such as cLogP and predicted pKa; consult those resources for method development, and do not treat them as item specifications.
• Solubility: Bioactive tool compounds like SI-113 are commonly handled as DMSO stock solutions due to limited aqueous solubility; aqueous working solutions are typically prepared by diluting the DMSO stock into buffered media with surfactant/serum as appropriate (literature practice). Exact solubility limits vary with formulation and should be empirically determined.

Analytical handling

• Chromatography: Reverse-phase HPLC/UPLC with water/acetonitrile (0.1% formic acid) gradients is commonly effective for small aromatic heterocycles; UV detection in the 220–300 nm range is often suitable. Determine the actual UV spectrum experimentally for this lot.
• Solid-state behavior (polymorphism/hygroscopicity) is not specified; minimize prolonged exposure to ambient humidity until verified.

Quality & Grades

Item-specific facts (from Product Data)

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

General guidance on quality for small-molecule research tools

• For bioactive tool compounds, vendors typically control identity (NMR/LC–MS) and purity (HPLC area %). When purity is critical for cell-based work, ≥95% HPLC area% is commonly targeted in the literature; verify the actual value on the CoA for this lot.
• Residual solvents/metals and water content may influence biological readouts and stability; when needed, request the residual solvent profile (GC) and Karl Fischer moisture data. Item-specific limits are not provided here.
• Stabilizers: None are indicated in the product data. If a stabilizer or salt form is present, it would be listed on the CoA; absence here does not confirm absence—please verify.
• Batch-to-batch consistency: For screening libraries, retention time match, purity, and exact mass confirmation are typical QC checkpoints. Maintain the CoA for traceability.

Documentation

• Use the CoA/Spec Sheet for acceptance criteria, recommended analytical conditions, and any specific impurity thresholds that apply to this SKU.

Reaction & Applications

This product is supplied as a bioactive small-molecule tool compound rather than as a general synthetic reagent. Therefore, classic synthetic reaction families (e.g., cross-coupling, Grignard) are not the primary use case.

Literature/general research applications

• Cellular pathway interrogation: SI-113 is described in the literature as a chemical probe used to study signaling pathways involving SGK1 and related kinases in cellular systems. It is typically applied as a dissolved stock in DMSO and dosed to cells or biochemical assays to observe pathway-dependent phenotypes. No specific application conditions are provided in the product data.
• Screening and profiling: Suitable for inclusion in small-molecule libraries for target validation, phenotypic screening, and mechanism-of-action studies (research use only).

Practical notes

• Validate concentration–response relationships and assay windows for your model system. Confirm compound integrity by LC–MS before critical studies.
• Control compounds: Include matched vehicle controls and, when available, orthogonal tool compounds to deconvolute off-target effects.

Item-specific application data from the manufacturer: Not specified for this item; refer to CoA/Spec Sheet.

Reaction Conditions

Not applicable. This product is provided as a finished small-molecule tool compound rather than a reagent for carrying out chemical reactions.

General research-use handling

• Dissolution and dosing conditions should be optimized for your assay (vehicle, final solvent percentage, exposure time). Literature commonly employs DMSO stocks and aqueous dilution, but exact conditions are context-dependent and not specified for this item.
• Stability of working solutions can depend on light, temperature, and dilution matrix; verify by LC–MS or HPLC for critical studies.

Safety & Handling

Item-specific facts (from Product Data)

• Storage: Store at 2–8°C. Shipped on wet ice.
• GHS/CLP information (signal word, hazard statements, pictograms, classification): Not specified for this item; refer to SDS.

General safety guidance (consult the SDS for authoritative instructions)

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust/aerosols and contact with skin/eyes.
• Incompatibilities: Until specific data are available, avoid strong oxidizers and strong acids/bases. Do not mix with unknown reagents without compatibility assessment.
• First aid (general): In case of eye/skin contact, rinse with water for at least 15 minutes and remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth with water. Seek medical attention in all cases. Reference the SDS for detailed measures.
• Spill response: Absorb small spills with inert material (e.g., vermiculite), collect in appropriate waste. Prevent release to drains.
• Waste: Dispose as organic laboratory chemical waste in accordance with institutional and local regulations.
• Note: This product is for research use only; not for human or animal administration.

Solvent Selection

Applicability: As a bioactive small-molecule tool compound, solvent selection focuses on stock solution preparation and assay compatibility rather than synthetic transformations.

General/literature guidance (not product specifications)

• Primary stock solvent: DMSO is the most common choice due to broad solvating power for aromatic heterocycles and excellent compatibility with biochemical and cell-based assays at low final percentages.
• Aqueous use: Prepare working solutions by diluting the DMSO stock into buffer or media. Keep final DMSO at minimal levels compatible with your assay (commonly ≤0.1–0.5% v/v in cell assays; verify tolerance for your system).
• Alternative solvents: DMF or ethanol can dissolve some scaffolds, but they may be less biocompatible. Co-solvent systems (DMSO + aqueous buffer with surfactant or serum proteins) can help mitigate precipitation.
• Solubility checks: Visually inspect for precipitation after dilution; use brief sonication and temperature equilibration to assist dissolution. Filter through 0.22 μm if needed and compatible.

Comparative considerations

• DMSO vs DMF: DMSO is generally preferred for bioassays; DMF can be hygroscopic and more cytotoxic.
• DMSO vs ethanol: Ethanol has stricter limits in many cell systems and can volatilize, making dosing accuracy harder.

Item-specific solvent lists or solubility limits: Not specified for this item; refer to CoA/Spec Sheet.

Storage & Reconstitution

Item-specific facts (from Product Data)

• Storage: Store at 2–8°C.
• Shipping: Shipped on wet ice.

Reconstitution guidance

• Reconstitution/solubility specifics (solvents, concentrations): Not specified for this item; refer to CoA/Spec Sheet.

General precautions

• Protect from excessive heat and prolonged light exposure during storage and handling unless stability data indicate otherwise.
• After initial opening, recap promptly and minimize headspace/humidity exposure. For solution stocks prepared by the user, aliquot to avoid repeated freeze–thaw cycles and store under conditions validated by your laboratory. Exact stability data are not provided here—confirm by analytical testing as needed.

Structure & Identity

Item-specific facts (from Product Data)

• Product name: SI-113 (SKU: S1439852)
• CAS: 1392816-46-4
• PubChem CID: 52951544
• InChIKey: 194537 (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.

Literature/general information

• SI-113 is widely described in the literature as a small-molecule research tool compound used to probe SGK1-related signaling pathways in cells. It is generally treated as an aromatic heterocycle–containing scaffold with polar functional groups enabling DMSO solubility.
• Structural features typically reported for SI-113 include fused/linked aromatic and heteroaromatic rings with amide/urea-like hydrogen-bonding elements (literature). Exact features should be confirmed against an authoritative structure record (e.g., PubChem CID 52951544).

Practical identity notes

• Verify identity by cross-referencing the CAS (1392816-46-4) and CID (52951544) on PubChem or other databases before method development.
• For analytical confirmation, LC–MS with an authentic reference and orthogonal NMR identification is recommended; consult the CoA for any item-specific acceptance criteria.

Synthetic Utility

Not a typical synthetic building block in routine organic synthesis workflows.

General commentary

• While any small molecule can, in principle, be subjected to derivatization for SAR exploration, this catalog item is supplied for use as a research probe. No guidance is provided here for its use as a starting material or intermediate.
• For medicinal chemistry programs, refer to primary literature on SI-113 scaffold modifications for structure–activity relationships if derivatization is intended. Item-specific reactivity or protecting-group strategies are not provided.

Target Specificity

Item-specific target data from the manufacturer: Not specified for this item.

Literature/general context

• SI-113 is frequently cited as a chemical probe used to study SGK1-related biology. However, detailed potency values, isoform selectivity, and off-target panels can vary by report and experimental setup. Users should consult primary literature and conduct orthogonal assays to confirm target engagement in their specific system.

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 1392816-46-4. InChIKey LAOYAWHHLUVMFT-QINSGFPZSA-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.