IV-361 - ≥98% , CAS No.2055741-39-2

CAS: 2055741-39-2 Cat. No.: I649000 Formule: C₂₃H₃₂FN₅O₂Si Poids moléculaire: 457.62

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

IV-361 is an orally active and selective CDK7 inhibitor ( K i ≤50 nM). IV-361 has anti-cancer activity (US20190256531A1)

In Vitro

IV-361 has less inhibition on CDK2 (K i ≥1000 nM) or PLK1 (K i ≥5000 nM). IV-361 exhibits excellent IL-2 and IL-17 production inhibitory activity (all IC 50 ≤100 nM) in periphery blood mononuclear cell (PBMC). IV-361 exhibits excellent HCT-116 cell growth inhibitory activity (GI 50 ≤100 nM). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

IV-361 (25 mg/kg/day; orally) exhibits 46% or more rate of suppression of tumor volume in female BALB nude mice with HCT-116 . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CDK7 ≤50 nM (Ki) CDK2 ≥1000 nM (Ki)

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

IV-361 is an orally active and selective CDK7 inhibitor ( K i ≤50 nM). IV-361 has anti-cancer activity (US20190256531A1).

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Poids moléculaire

457.62

Propriétés chimiques et physiques

• Solubilité: DMSO : 90 mg/mL (196.67 mM; Need ultrasonic)

Application Protocols

No vendor-tested protocols are provided for IV-361 in this listing.

General small-molecule handling protocols (not item-specific):

• Stock preparation: Dissolve the compound in dry DMSO to 10–50 mM (as solubility permits). Vortex and sonicate briefly if needed. Filter (0.22 µm PTFE) to remove particulates if compatible.
• Aliquoting: Dispense into low-bind microtubes or assay plates to avoid repeated freeze–thaw. Record concentrations, solvent, and date.
• Assay setup: Include vehicle controls matching the highest final cosolvent percentage. Use serial dilutions to build concentration–response curves (e.g., 10-point, 3-fold). Monitor for precipitation or turbidity.
• Stability checks: Assess short-term stability at room temperature and 4°C, and after multiple freeze–thaw cycles by UPLC.

Please refer to your institution’s SOPs and the product’s CoA/SDS for any additional, item-specific recommendations.

Biological Roles

Item-specific biological function, targets, or pathway roles for IV-361 are not provided.

• Known biological roles: Not specified for this item; refer to CoA/Spec Sheet or primary literature if the structure is disclosed.

General guidance (not item-specific):

• Small molecules in discovery libraries may interact with enzymes, receptors, or protein–protein interfaces; effects can include inhibition, activation, or allosteric modulation. Without a known structure/target, any such roles must be determined empirically.
• Prior to in-depth studies, confirm compound purity, stability in assay media, and lack of intrinsic fluorescence/absorbance overlap that could confound readouts.
• If progressing into mechanistic work, deploy target deconvolution strategies (e.g., chemoproteomics, CETSA, DARTS, or affinity pull‑downs) once structural data permit probe design.

This product is supplied strictly for research use only.

Buffer Applications

Specific buffer use-cases for IV-361 are not provided and are generally not applicable unless the compound is being tested in biochemical or cell-based assays.

• If used in assays, prepare concentrated DMSO stocks and dilute into assay buffers (e.g., HEPES, PBS, Tris) keeping final organic cosolvent low (typically ≤0.5–1% v/v; general practice). Verify solubility and lack of precipitation upon dilution.
• Avoid buffers containing reactive nucleophiles or oxidants if the compound contains labile functionalities (unknown here). Confirm compatibility experimentally.

There are no standardized buffer recipes or pH ranges tied to this item; consult assay-specific protocols.

Green Alternatives

Because the structure and functional use of IV-361 are not specified, green chemistry considerations primarily concern handling media and workup rather than the compound itself.

General, literature-based guidance (not item-specific):

• Prefer greener solvents for processing when compatible:
  • Replace dichloromethane with ethyl acetate or 2-MeTHF when feasible.
  • Consider CPME or 2-MeTHF as alternatives to THF for extractions and some reactions (improved stability, lower peroxide concerns; literature generalizations).
  • Use water/ethanol systems for recrystallization when solubility permits.
• Minimize DMSO/DMF use in large-scale processes; if required for solubility, reduce volumes and segregate waste appropriately.
• Energy: Store at −20°C as specified; for short-term handling, keep on ice or at 2–8°C to reduce freeze–thaw but avoid unnecessary prolonged cold-chain exposure.
• Waste and EHS: Implement microscale assays to reduce chemical usage; consolidate halogenated vs non-halogenated streams; use adsorbents judiciously.

Trade-offs:

• Greener solvents may alter solubility and assay compatibility. Validate performance (solubility, stability, signal window) during method development before full adoption.

For item-specific recommendations (e.g., solvent sensitivity, volatility), consult the CoA/SDS once structural information is available.

Pharmaceutical Uses

No formulation or pharmacopeial information is provided for IV-361.

• Regulatory status: Not specified for this item; refer to CoA/Spec Sheet. Supplied for research use only; not for human or veterinary use.
• Typical roles (general, not item-specific): Screening compounds may later inform medicinal chemistry campaigns but are not excipients or approved drug substances in this catalog context.
• If preformulation studies are conducted (research only), evaluate solubility, polymorphism, and chemical stability under ICH-like stress conditions to inform SAR and developability—only after structure is known.

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

Physical Properties

Item-specific physico-chemical data are not provided in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: 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.
• Solubility in water/organic solvents: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General (literature/practice-based guidance for small molecules; not item-specific):

• Screening library small molecules are commonly provided as solids or DMSO solutions. If solid, initial solubility screening in anhydrous DMSO, DMF, acetonitrile, ethanol, and water (with/without cosolvent) is recommended.
• For assay stocks, 10–50 mM solutions in dry DMSO are typical (literature/general practice). Confirm chemical compatibility before preparing aqueous dilutions.
• If UV-Vis characterization is required, determine compound-specific extinction coefficients experimentally; do not assume values without structural data.

Please consult the CoA/Spec Sheet and SDS for definitive physical property data for the specific lot supplied.

Quality and Grades

Grade/purity details are not provided in this listing.

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

Guidance on interpreting documentation:

• CoA typically includes identity confirmation (e.g., 1H NMR, MS, and/or HPLC purity), assay method, residual solvents, and water content when applicable. Review the analytical method and chromatographic conditions when comparing across lots.
• For screening compounds, HPLC purity ≥95% and clear identity confirmation are common expectations (general practice), but confirm item‑specific values in the CoA.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. If stabilizers are present (e.g., BHT), consider their impact on bioassays and purification.
• UV cutoffs, metal limits, and trace impurities: Not specified for this item; refer to CoA/Spec Sheet.

Practical tips:

• Upon receipt, record lot number and store as directed (−20°C). If aliquoting into assay plates or vials, use low‑binding plastics or silanized glass to minimize adsorption, especially at low micromolar concentrations.
• If your workflow requires orthogonal identity checks, acquire quick‑scan NMR and HRMS for the lot received; store datasets with the CoA for traceability.

For any regulatory or QC workflow, defer to the CoA/SDS accompanying your shipment for definitive specifications.

Reaction and Applications

Manufacturer application details are not provided in this listing. The following guidance reflects general use-cases for small molecules in screening libraries and discovery workflows (not item-specific):

• Chemical biology/HTS: Library members like IV-361 are commonly used as test articles in high-throughput or focused screens to identify preliminary hits. Typical practice involves preparing DMSO stocks, defining assay windows, and testing at multi-point concentrations with proper vehicle controls.
• Orthogonal confirmation: Positive results should be validated by orthogonal assays (e.g., biochemical vs. biophysical readouts such as DSF, MST, or SPR) to rule out assay interference.
• PAINS/aggregators: Screen data should be inspected against PAINS/REOS filters and colloidal aggregation controls (e.g., inclusion of low % detergent in enzymatic assays) per literature best practices.
• Chemical reactivity: Without a structure, specific reaction participation cannot be stated. If IV-361 is to be derivatized, obtain or elucidate the structure first and design transformations (e.g., amidation, cross-coupling, protection/deprotection) accordingly.
• Analytical controls: Include purity checks (HPLC/UPLC), identity (MS/NMR), stability in assay buffer, and light/thermal stress tests. Track carryover and adsorption, which can bias low-concentration assays.

Please consult your lot-specific CoA/SDS for any manufacturer-stated applications or limitations and adjust workflows accordingly.

Reaction Conditions

No item-specific reaction conditions are available for IV-361 since its structure and reactivity profile are not provided.

General guidance (not item-specific):

• If IV-361 is to be used as a substrate or intermediate after structure disclosure, select conditions based on functional groups present. For example, amide couplings (e.g., HATU/DIPEA in DMF, 0–25°C), Suzuki couplings (Pd catalysts in mixed aqueous/organic solvents, 25–80°C), or nucleophilic substitutions (polar aprotic solvents, 20–80°C) are typical literature strategies.
• Perform small-scale scouting to assess stability to base/acid, oxidants/reductants, and heat. Include controls to check for solvolysis or rearrangement.
• Purification: Choose normal-phase silica, reverse-phase preparative HPLC, or crystallization based on polarity and UV response; establish stability to silica and aqueous workups.

Because no structure is provided here, treat all reaction condition notes as general literature guidance only.

Safety and Handling

Authoritative safety information is found in the SDS. This listing does not include GHS classification data for IV-361.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / Pictograms: Not specified for this item; refer to SDS.
• H/P statements: Not specified for this item; refer to SDS.

General laboratory precautions (non‑item‑specific):

• Use in a fume hood, avoid inhalation of dusts/aerosols, and prevent skin/eye contact. Wear appropriate PPE: lab coat, nitrile gloves, safety glasses or splash goggles.
• Storage incompatibilities (general): Segregate from strong oxidizers, strong acids/bases, and ignition sources until specific compatibility data are known. Avoid moisture until hygroscopicity is determined.
• First aid overview: In case of skin contact, wash with soap and water. For eye exposure, rinse cautiously with water for several minutes; remove contacts if present. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical attention. Always follow the SDS for the supplied lot.
• Spill response: Absorb small spills with inert material (e.g., vermiculite), collect in a chemical waste container, and ventilate area. For powders, avoid dust generation; for solutions, contain and wipe.
• Thermal/light sensitivity: Unknown for this item; protect from unnecessary heat and light until data are confirmed.

Waste disposal: Collect as hazardous organic waste unless local regulations and the SDS specify otherwise.

Solvent Selection

Item-specific solubility is not provided. The following are general, literature-informed considerations for small-molecule library compounds (not item-specific):

• Primary stock solvent: Anhydrous DMSO is commonly chosen due to broad solubilizing power and compatibility with biochemical assays.
• Alternative solvents: DMF, acetonitrile, ethanol, methanol, isopropanol, and mixtures with water or buffers (with co‑solvents) can be used after compatibility checks.
• Miscibility profile (general):
  • DMSO: miscible with water and many organics; can affect biological assays at ≥0.5–1% v/v (general guidance).
  • DMF/MeCN: strong solvents for polar/medium‑polarity compounds; verify cytotoxicity and assay tolerance.
  • Alcohols: protic; may induce solvolysis for sensitive functionalities; consider for rapid assays where low final % is acceptable.

Selection strategy:

• Start with a 10–50 mM DMSO stock (general practice). If precipitation occurs upon aqueous dilution, raise temperature slightly, add a compatible co‑solvent (e.g., 0.1–1% DMSO or MeCN), or prepare a cosolvent system (e.g., 10–30% DMSO in buffer) as assay permits.
• For chemical synthesis usage, match solvent to functionality once structure is known; nonprotic polar solvents favor SNAr/amide couplings, while apolar solvents may be needed for organometallic steps.

Important: Because the structure and solubility of IV-361 are not specified, confirm actual solubility and stability experimentally (small-scale tests) before committing to large preparations.

Storage and Reconstitution

Item-specific storage conditions are provided; other details are not specified in this listing.

• Storage temperature (from Product Data): Store at −20°C.
• Shipping (from Product Data): Shipped in ice chest with ice pads (cold chain maintained).
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for small-molecule library compounds (not item-specific):

• Protect from moisture and air: Store in tightly sealed containers. Use desiccant and inert gas backfill if the compound is sensitive (unknown here); minimize headspace for solutions.
• Light protection: If chromophores are suspected, protect from light using amber vials or foil wrap until spectral data indicate light stability.
• Aliquoting: Upon first opening, prepare single‑use or limited‑use aliquots to avoid freeze–thaw cycles. Label with compound ID, lot, concentration (if solution), solvent, and date.
• Reconstitution: If supplied as a solid, begin with dry DMSO to make a 10–50 mM stock as solubility allows (general practice). If aqueous solutions are required, add slowly into buffered media with mixing, keeping final DMSO low and verifying that no precipitation occurs.
• Working solution stability: Verify by UPLC/LC-MS after bench exposure (e.g., 2–24 h) and after 2–3 freeze–thaw cycles to establish handling limits specific to your assays.

Always defer to the lot-specific CoA and SDS for definitive guidance on stability, compatibility, and safe handling.

Structure and Identity

Brief overview: IV-361 (SKU: I649000) is listed within our small-molecule/compound library category. Item-specific structural identifiers beyond CAS are not provided in this listing.

• CAS: 2055741-39-2
• Product name: IV-361 (catalog identifier; not an IUPAC name)
• 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.

Structural features (general guidance):

• Without a provided structure, ring systems, heteroatoms, stereochemistry, and functional groups cannot be described item‑specifically. Please consult the Certificate of Analysis (CoA), Spec Sheet, or SDS for definitive identifiers and structure.

How to reference in documentation:

• When recording this compound in ELNs/LIMS, include: product name (IV-361), CAS 2055741-39-2, supplier (Aladdin Scientific), SKU (I649000), and the batch/lot number from the label/CoA upon receipt. Add structural fields (SMILES, InChIKey) once confirmed from the CoA or by independent characterization (e.g., NMR/MS).

2D structure (descriptive):

• Not available in this listing. If your workflows require a 2D depiction, request the structure from the CoA/Spec Sheet or determine experimentally and attach spectral proofs (1H/13C NMR, HRMS, and, if needed, IR).

Synthetic Utility

The synthetic utility of IV-361 cannot be described without structural information.

• Reagent/Building-block role: Not specified for this item; refer to CoA/Spec Sheet. If the structure is later disclosed to possess transferable handles (e.g., halides, boronates, acids, amines), it may be incorporated into cross-couplings, amidations, or protecting-group strategies accordingly (general considerations).
• Derivatization: Prior to any modification, confirm identity and purity (NMR, HRMS). Map functional group compatibility to planned transformations and select orthogonal protecting groups if needed.
• Analytical support: Track reactions by UPLC/MS and qNMR; establish stability-indicating methods where degradation is suspected.

Until the structure is available, treat IV-361 primarily as a test article for screening rather than as a synthetic intermediate.

Target Specificity

Target, epitope, or selectivity information is not supplied for IV-361.

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or primary literature if available.
• Species reactivity/clone/isotype: Not applicable—this product is a small molecule, not an antibody.

If used in discovery biology, determine specificity empirically through profiling (e.g., panel screens, counterscreens for off-targets, and orthogonal biophysical assays).