SR-318 - Moligand™, 10mM in DMSO , CAS No.2413286-32-3

CAS: 2413286-32-3 Cat. No.: S655951 Formule: C₂₇H₃₃N₅O₂ Poids moléculaire: 459.58 PubChem CID: 139030333

GRADE & PURITY Moligand™, 10mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

SR-318 is a potent and highly selective p38 MAPK inhibitor with IC 50 s of 5 nM, 32 nM and 6.11 μM for p38α , p38β and p38α/β, respectively. SR-318 potently inhibits the TNF-α release in whole blood with an IC 50 of 283 nM. SR-318 has anti-cancer and anti-inflammatory activity

In Vitro

SR-318 presents a potent and selective type-II inhibitor of p38α/β that can be used as a chemical probe for targeting this particular inactive state of these two p38 isoforms. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

IC50& Target:p38α 5 nM (IC 50 ) p38β 32 nM (IC 50 )

Specifications

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

SR-318 is a potent and highly selective p38 MAPK inhibitor with IC 50 s of 5 nM, 32 nM and 6.11 μM for p38α , p38β and p38α/β, respectively. SR-318 potently inhibits the TNF-α release in whole blood with an IC 50 of 283 nM. SR-318 has anti-cancer and anti

Conditions de stockage de stockage

Protected from light,Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Grade

Moligand™

Type d'action

INHIBITOR

Noms et identifiants

Isomères SMILES

C1CCC(CC1)CCCNC(=O)C2=CC=C(C=C2)CNC(=O)C3=C(N(N=C3)C4=CC=CC=C4)N

PubChem CID

139030333

Termes d'entrée MeSH

5-Amino-N-(4-((3-cyclohexylpropyl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide;SR-318

Poids moléculaire

459.58

Cibles associées (humaines)

MAPK11 Tchem Mitogen-activated protein kinase 11 (1 Activities)

Discover Target: MAPK11

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAPK14 Tchem Mitogen-activated protein kinase 14 (2 Activities)

Discover Target: MAPK14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriétés chimiques et physiques

• Sensibilité: light sensitive

Application Protocols

No tested application protocols are provided for SR-318 in the Product Data.

General usage templates for screening compounds (informational; adjust to your assay):

• Preparation of DMSO stock: Weigh compound quickly under low light; dissolve to 10–50 mM in anhydrous DMSO; vortex and, if necessary, warm gently (≤40°C) briefly. Filter through 0.22 µm PTFE if required. Aliquot into amber tubes/plates to avoid repeated freeze–thaw.
• Plate-based biochemical assay: Prepare serial dilutions (e.g., 10-point, 3-fold) in assay buffer with matched DMSO. Include vehicle control, positive control (reference inhibitor/agonist), and counter-assay where applicable.
• Cell-based assay: Confirm sterility of working solutions; limit final DMSO to ≤0.5–1% where possible. Include viability/toxicity counterscreens.
• Data QA: Run in technical triplicate and biological duplicate at minimum; apply appropriate curve-fitting models (e.g., 4PL) and inspect residuals.

Item-specific recommended dilutions, incubation times, or positive controls: Not specified for this item; refer to CoA/Spec Sheet or internal SOPs.

Biological Roles

Item-specific biological targets, mechanisms, and pathways for SR-318 are not provided in the Product Data. Therefore, no definitive biological role can be assigned here. Consult the CoA/Spec Sheet or internal program annotations for target information.

General considerations for small-molecule ligands in discovery:

• Potential roles range from enzyme inhibition/activation, receptor modulation (orthosteric/allosteric), ion channel interaction, transporter engagement, to protein–protein interaction modulation.
• Off-target risks: aggregator behavior, redox cycling, metal chelation, and covalent reactivity can confound phenotypic or biochemical readouts. Employ orthogonal counterscreens (e.g., detergent shift assays, redox interference panels) to assess liabilities.
• ADME-relevant properties (solubility, permeability, metabolic stability) will influence observed biology; absent item-specific parameters, generate empirical data early.

Practical guidance:

• Maintain consistent vehicle controls and final solvent percentages across all conditions.
• Where fluorescence/absorbance readouts are used, run inner-filter and autofluorescence controls to rule out optical artifacts.
• For cellular systems, begin with a broad, low-toxicity dose range (e.g., 0.03–30 µM) with viability counterscreens to contextualize primary effects (general practice; adjust to assay sensitivity).

Note: For any claimed target specificity or mode of action, provide primary assay conditions, replicate statistics, and confirmatory secondary assays to ensure robustness.

Buffer Applications

SR-318 is a small-molecule screening compound and is not a buffering reagent. No relevant buffer pKa systems or recipes apply to this item.

Practical notes related to buffers in assays (general):

• Choose assay buffers to balance target stability and compound solubility (e.g., HEPES, Tris, PBS). Maintain consistent ionic strength and pH across wells.
• Include 0.005–0.05% nonionic surfactant (e.g., Tween-20/80) to mitigate nonspecific aggregation if your target tolerates it.
• Control for DMSO content when diluting compound stocks; maintain constant final DMSO across treatments and controls.

Item-specific buffer properties: Not specified for this item; refer to CoA/Spec Sheet if any recommendations are provided.

Green Alternatives

As a screening compound used at low mass/volume, the primary “green chemistry” lever is solvent and workflow selection rather than replacement of the molecule itself.

Greener handling strategies (general):

• Prefer DMSO–water cosolvent systems over high-boiling dipolar aprotics (DMF, NMP) when assay-compatible.
• Use ethanol or 2-propanol for initial dissolutions if solubility permits, then dilute into buffers to reduce DMSO burden in aqueous waste streams.
• Minimize stock concentration to what is necessary for dosing accuracy to reduce solvent consumption and off-spec waste.
• Adopt plate-based miniaturization (384/1536-well) to cut solvent usage per data point.

Comparison of common solvents (informational):

• DMSO: Good solvency; low volatility; relatively favorable EHS profile versus DMF/NMP; may cause assay interference above ~1–2% (literature guidance).
• Ethanol/IPA: Renewable feedstocks possible; higher volatility; flammable; reduced chronic toxicity concerns compared to DMF/NMP.
• DMF/NMP: Strong solvency but reproductive toxicity concerns; reserve for last-resort dissolution.

Operational improvements:

• Use amber polypropylene plates to limit photodegradation and extend solution life, reducing re-makes.
• Consolidate freezer inventory and track plate usage to avoid redundant preparations and waste.

Note: No greener “substitute molecule” is proposed because SR-318’s structure and function in your specific assay determine suitability; consider mechanism-based alternatives within your chemical series if needed.

Pharmaceutical Uses

SR-318 is sold for research use only. No pharmacopeial status, clinical, or therapeutic use is claimed or implied.

Formulation-related considerations for research settings (general):

• Stock preparation: Typically in DMSO at 10–50 mM; verify solubility and stability at intended storage temperature. Use amber vials if photolabile.
• Exploratory dosage forms for in vivo research (if permitted by your institution) often use co-solvent systems (e.g., PEG400/saline, Captisol, or Tween-80/ethanol/saline). Because no item-specific stability or safety data are provided, develop formulations cautiously and under appropriate IACUC/EHS oversight.
• Adsorption mitigation: For hydrophobic compounds, dose solutions through low-bind plastics or glass and flush lines to reduce losses.

Regulatory note:

• Not a GMP material. Not for human or veterinary use. No clinical or excipient claims are made.

Item-specific excipient compatibility, impurity profile, and pharmacokinetics: Not specified for this item; refer to CoA/Spec Sheet and generate data as needed for your research context.

Physical Properties

Item-specific physicochemical properties have not been supplied in the Product Data. Do not treat the following as specifications; consult the CoA/Spec Sheet for authoritative values.

• 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 applicable/unknown for a solid; Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. In practice, many screening molecules are dissolved at 10–50 mM in anhydrous DMSO for primary storage and then diluted into assay buffer containing a final DMSO fraction ≤1–2% (general literature practice; verify experimentally).

General laboratory guidance (non-spec, literature-based):

• For unknown solids, begin solubility screening with DMSO, DMF, or ethanol, then extend to aqueous buffers with surfactant or cosolvent if needed.
• Filter (0.22 µm PTFE) solutions destined for cell-based assays to reduce particulates.
• Avoid repeated freeze–thaw of concentrated DMSO stocks to minimize precipitation and potential degradation.

Quality and Grades

• Grade/Purity: Moligand™ (as provided). Moligand™ denotes inclusion in Aladdin’s small-molecule ligand/screening collection intended for discovery workflows (HTS, fragment/lead identification, chemogenomic probes) under research-use-only terms.

What Moligand™ generally implies (informational; not a specification):

• Sourcing/curation suitable for screening libraries, with emphasis on chemical diversity, tractable scaffolds, and medchem-relevant substructures.
• Availability of identity/purity documentation (e.g., LC–MS, HPLC area% purity) via CoA/Spec Sheet upon request.
• Packaging aligned to plate-friendly handling (e.g., DMSO-stock compatibility) and controlled cold-chain logistics.

Item-specific notes:

• HPLC purity, residual solvent levels, water content, and metal/peroxide/UV-cutoff limits: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers or salt form: Not specified for this item; refer to CoA/Spec Sheet.

Best practices for quality assurance in screening campaigns:

• Record lot/batch numbers in ELN/LIMS and tie bioactivity data to analytical files.
• If potency data are sensitive to impurities, consider in-house re-purification and full recharacterization (1H/13C NMR, HRMS, HPLC/UPLC) before progression.
• For photolabile motifs, prepare amber vials/plates and verify purity after light exposure studies as needed.

Reaction and Applications

Intended use: SR-318 is provided as a research screening ligand (Moligand™). It is primarily used as a test article in biochemical, cellular, or biophysical assays rather than as a synthetic reagent.

Applications in discovery workflows (general):

• Target engagement studies: thermal shift (DSF), CETSA, nanoBRET/bioluminescence resonance assays using DMSO stocks and controlled final solvent fractions.
• Biochemical enzyme assays: IC50/Ki determinations in plate formats; incorporate serial dilution schemes (e.g., 3-fold or 10-fold) and DMSO-matched controls.
• Phenotypic/cell viability screens: Apply appropriate vehicle controls; monitor compound precipitation and adsorption.
• Biophysical characterization: Microscale thermophoresis (MST), SPR, ITC—optimize buffer components to minimize nonspecific binding and maintain compound solubility.

If used in chemistry follow-up (structure unknown in this listing):

• Without functional group disclosure, specific reaction classes cannot be recommended. Should derivatization be desired, consult the structure (via CoA/PubChem) to map handles for diversification (e.g., aryl halides for cross-coupling, amines for amide coupling, alcohols for carbamate/ester formation). Selectively protect sensitive motifs before late-stage functionalization.

Practical tips:

• Validate identity/purity before SAR decisions. Re-test activity after any reformatting or long-term storage.
• Implement orthogonal readouts to de-risk artifact mechanisms (redox cycling, aggregation, fluorescence interference, metal chelation).

Reaction Conditions

No item-specific reactivity or transformation conditions are provided for SR-318. Because the structure is not disclosed here, prescriptive synthetic conditions are not applicable.

General procedural context for late-stage analog synthesis (informational):

• Cross-coupling (if aryl/heteroaryl halides present): Pd catalysts (e.g., Pd-PEPPSI, XPhos/Pd2(dba)3) in greenish solvents like 2-MeTHF or CPME; bases such as K3PO4 or Cs2CO3; 50–100°C; 1–12 h.
• Amide couplings (if amine/acid present): HATU/DIPEA or EDCI/HOAt in DMF or MeCN; room temp to 50°C; 0.5–4 h; consider green alternatives (T3P/EtOAc).
• Reductive amination (if carbonyl/amine present): NaBH3CN or BH3·THF, or catalytic hydrogenation; MeOH/THF; pH control with AcOH.

Assay-related handling conditions (general):

• DMSO stock solutions prepared under inert gas and low light can improve shelf-life for oxidatively or photolabile chemotypes.
• Dilution into assay buffer at room temperature with gentle mixing; inspect for precipitation; filter if needed.

Reminder: Treat the above as general literature practices, not specifications or recommendations for SR-318. Consult the CoA/Spec Sheet and the actual structure before planning any reactions.

Safety and Handling

Safety information in the Product Data is incomplete. Always consult the SDS for SR-318 and follow institutional EHS guidance.

GHS and hazard statements:

• Signal word: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.
• GHS classification and pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice for small molecules):

• Use in a chemical fume hood. Avoid inhalation, ingestion, and skin/eye contact.
• PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). For weighed powders, consider a dust mask or balance enclosure.
• Incompatibilities: Unknown for this item; as a precaution, segregate from strong oxidizers/acids/bases until specific reactivity is known (general guidance).
• First aid (summary; defer to SDS): In case of skin/eye contact, rinse with copious water for 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; seek medical advice for all exposures.
• Spill/accident response: Absorb small spills with inert material; avoid creating dust/aerosols. Dispose of waste via approved chemical waste stream.
• Light/temperature sensitivity: Product Data indicates protect from light and store at −80°C. Handle rapidly on ice or at ambient only as needed. Minimize freeze–thaw cycles.

Note: Screening compounds may have uncharacterized toxicological profiles; handle as potentially harmful.

Solvent Selection

Given the absence of item-specific solubility data, select solvents following general practices for small-molecule screening compounds.

• Primary stock solvent:
  • DMSO (anhydrous) is typically preferred for 10–50 mM stocks due to broad solvency and assay compatibility at ≤1–2% v/v (general literature guidance). Verify solubility empirically.
• Alternative organic solvents (general options):
  • DMF or NMP for challenging solutes (note: higher cytotoxicity; limit final assay %).
  • Ethanol or isopropanol for better biocompatibility with some cell assays, though solvency is narrower than DMSO.
• Aqueous systems:
  • If water solubility is required, consider co-solvent systems (e.g., 5–20% DMSO or ethanol) or inclusion of surfactants (0.01–0.05% Tween-80) as assay-permitted.

Selection considerations:

• Polarity/logP unknown: start with a tiered screen (DMSO → DMF → EtOH) and monitor for precipitation upon dilution into buffer/media.
• Avoid adsorptive losses by using low-bind plastics or glass for hydrophobic compounds; pre-wet tips/vials with working solution when dosing at low nM–µM.
• Filtration: Use PTFE or PVDF membranes for organic-rich solutions; use PES for mostly aqueous.

Small comparison (general):

• DMSO: highest solvency; potential assay interference at >1–2%.
• EtOH: lower solvency; more benign for cells; higher volatility.
• DMF/NMP: strong solvency; use sparingly in bioassays due to toxicity.

Always confirm compatibility with your biological or analytical platform.

Storage and Reconstitution

Storage conditions (from Product Data):

• Store at −80°C.
• Protect from light.
• Shipped on dry ice packs + cold packs to maintain the cold chain.

General handling and reconstitution (informational; not a specification):

• Upon receipt: Keep the container closed and cold. Allow to equilibrate to −20°C or 4°C in a desiccated, dark environment before opening to minimize condensation.
• Reconstitution: Prepare concentrated stocks in anhydrous DMSO unless otherwise indicated on the CoA/Spec Sheet. Typical screening stocks are 10–50 mM; verify actual solubility and stability experimentally.
• Aliquoting: Divide into single-use portions in amber vials or 96/384-well plates to avoid freeze–thaw cycles and light exposure.
• Freeze–thaw: Minimize cycles; repeated thawing can promote precipitation or degradation for many chemotypes.
• Short-term working storage: Keep thawed DMSO stocks at 4°C protected from light and use within a working window established by your stability tests (e.g., days to weeks depending on chemotype; establish empirically).
• Long-term storage: Maintain at −80°C as specified. Periodically re-check purity by LC–MS/HPLC after extended storage.

Item-specific appearance, solvent recommendations, and stability limits: Not specified for this item; refer to CoA/Spec Sheet.

Research use note: For research use only.

Structure and Identity

Brief overview: SR-318 is supplied as a research small molecule in Aladdin’s Moligand™ collection. Item-specific structural identifiers are not disclosed in the Product Data below; consult the CoA/Spec Sheet for definitive structural information.

• SKU: S655951
• Product name: SR-318 (screening compound)
• CAS: 2413286-32-3 (provided)
• PubChem CID: 139030333 (provided)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• 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):

• Functional groups, ring systems, heteroatoms, and stereochemistry are not provided in the current listing. If you require a structural assessment (e.g., to predict solubility, pKa, or logP), please request the CoA/Spec Sheet or consult the PubChem CID listed above.
• 2D structure description: Not specified for this item; refer to CoA/Spec Sheet.

Notes for identity confirmation (general best practices):

• Verify identity by LC–MS (exact mass), 1H/13C NMR, and HPLC purity as appropriate for your application.
• Cross-check the CAS and CID with your internal databases to ensure alignment with assay registration records.
• If using in structure–activity relationship (SAR) studies, maintain linkage to the batch/lot number and analytical package to avoid data drift across campaigns.

Synthetic Utility

Primary role: SR-318 is offered as a screening ligand (Moligand™) rather than as a synthetic reagent or building block. Without a disclosed structure, concrete synthetic transformations cannot be recommended.

General guidance if derivatization is planned (requires structure from CoA/PubChem):

• Map functional handles: Identify aryl halides (for Suzuki/Negishi/Buchwald–Hartwig), aldehydes/ketones (for reductive amination, oxime formation), amines (for amide/carbamate formation), alcohols/phenols (for ether/ester formation), and heteroaryl positions (for C–H functionalization under Minisci or late-stage cross-coupling conditions).
• Protecting groups: Choose orthogonal strategies (Boc/CBz/Fmoc for amines; silyl or benzyl for alcohols) that survive planned steps and can be removed under mild conditions.
• Solubility-aware synthesis: Select solvents and bases compatible with the motif (e.g., polar aprotic for cross-couplings on heteroaryls; nonpolar for SNAr on electron-poor systems).

Analytical QA for intermediates and analogs:

• Track purity with LC/UPLC at multiple wavelengths and orthogonal MS detection to catch UV-silent impurities.
• Confirm structure via 2D NMR (HSQC/HMBC/NOESY) when regio- or stereochemical ambiguity exists.

Note: For hit-to-lead programs, retain the original SR-318 reference sample and analytical data to benchmark potency shifts across synthetic iterations.

Target Specificity

Target information for SR-318 is not provided in the Product Data.

• Intended target/class: Not specified for this item; refer to CoA/Spec Sheet or your program annotations.
• Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.
• Assay-validated mode of action: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for users:

• If SR-318 is a hit from a screen, conduct follow-up selectivity profiling against related isoforms/family members and orthogonal counterscreens to rule out assay artifacts.
• Report and archive the exact batch/lot, analytical data, and assay conditions used to establish specificity to ensure reproducibility.