UAWJ9-36-3 - Moligand™ , Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L, CAS No.U614611, Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L

CAS: U614611 Cat. No.: U614611 PubChem CID: 155818902

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L

Namen und Kennungen

Kanonisches Lächeln

OC[C@H](C[C@H]1C(=O)NCC1)NC(=O)[C@@H]1[C@H]2C([C@H]2CN1C(=O)OCc1ccccc1)(C)C

IUPAC Name

benzyl (1R,2S,5S)-2-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

InChIKey

KXNVRILCTPCDNL-VMXHOPILSA-N

INCHI

1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1

PubChem CID

155818902

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Benzyloxycarbonyls Piperidinecarboxylic acids Piperidinecarboxamides Pyrrolidinecarboxamides Pyrrolidine carboxylic acids Pyrrolidine-2-ones Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Benzyloxycarbonyl - Piperidinecarboxylic acid - Piperidinecarboxamide - 2-piperidinecarboxamide - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Benzenoid - 2-pyrrolidone - Pyrrolidone - Piperidine - Monocyclic benzene moiety - Carbamic acid ester - Pyrrolidine - Secondary carboxylic acid amide - Carbonic acid derivative - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

CTSL Tclin Cathepsin L1 (0 Activities)

Discover Target: CTSL

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

CTSK Tchem Cathepsin K (0 Activities)

Discover Target: CTSK

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

CAPN1 Tchem Calpain-1 catalytic subunit (0 Activities)

Discover Target: CAPN1

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

Application Protocols

No item-specific tested applications or recommended dilutions are provided in the listing.

General research protocols (not item-specific)

• Stock preparation: Weigh material quickly in a low-humidity environment. Prepare a 10–50 mM DMSO stock. Vortex, sonicate if needed, and sterile-filter (0.22 µm PTFE) when sterility is required for cell assays.
• Plate handling: For HTS, dispense with acoustic or positive-displacement systems. Backfill to uniform DMSO percentage across the plate. Seal to limit evaporation.
• Assay setup: Use serial dilutions (e.g., 1:3 or 1:2) to span expected potency ranges. Include vehicle controls, known actives (if available), and orthogonal counterscreens to detect artifacts.
• Data integrity: Track lot numbers and exact stock concentrations; confirm by UV or quantitative NMR where precise dosing is critical.

Note

• Replace or adjust the above based on the compound’s actual structure, stability, and any constraints disclosed in the CoA/SDS.

Biological Roles

No biological function or endogenous role is provided for this catalog entry.

• Known biological role(s): Not specified for this item; refer to primary literature if the structure is known from your project context.
• Target class or pathway: Not specified.

General considerations for screening compounds (not item-specific)

• If the compound is used as a ligand or probe, verify target engagement with at least two orthogonal assay formats (e.g., enzymatic assay and SPR or DSF) to reduce false positives.
• Evaluate common assay interferences: pan-assay interference structures (PAINS), redox cycling, aggregation, fluorescence interference, and reactivity toward thiols/nucleophiles where relevant.
• For cellular work, profile cytotoxicity and off-target effects across a small panel of control cell lines and apply cheminformatic filters once the structure is available.

Documentation

• Retain SDS/CoA and any internal characterization (LC–MS, NMR) linking biological data to the exact lot used. This is essential for reproducibility and downstream SAR.

Buffer Applications

This product is a small-molecule library compound and is not a buffering reagent.

• Buffer systems: Not applicable.
• pH ranges and recipes: Not applicable.

Practical note

• When using this compound in biochemical assays, select buffer systems suited to the target (e.g., HEPES, phosphate, Tris) and compatible with the detection method. Maintain consistent DMSO content across controls and test wells to avoid pH or matrix artifacts.

Green Alternatives

With no item-specific solubility/processing data, greener choices should focus on the dissolution vehicle and any optional synthesis or workup steps in your workflow.

Greener dissolution strategies (general; not item-specific)

• Prefer aqueous buffers with minimal DMSO where feasible. Titrate DMSO down to the lowest concentration that maintains solubility and assay fidelity.
• Consider bio-based or lower-toxicity solvents for preparative steps: 2-methyltetrahydrofuran (2-MeTHF), cyclopentyl methyl ether (CPME), ethyl acetate, propylene carbonate, dimethyl isosorbide.

Comparison (general guidance)

• DMSO vs 2-MeTHF/CPME: DMSO excels at dissolution for stocks; 2-MeTHF/CPME suit extractions and reactions and are more environmentally favorable. Not interchangeable for biophysical stocks.
• MeOH/EtOH vs IPA: EtOH/IPA often present lower toxicity profiles and better worker acceptability than MeOH.

Operational practices

• Right-size scale and avoid over-preparing stocks; aliquot to reduce waste from freeze–thaw losses.
• Use amber, reusable glassware and high-recovery vials to minimize plastic waste.
• Plan quench/workup steps that avoid halogenated solvents when possible.

Caveat

• These are general green chemistry considerations. Assess compatibility with your assay/target and validate that solvent changes do not alter activity or readouts. Item-specific green alternatives cannot be prescribed without the structure and solubility profile.

Pharmaceutical Uses

No pharmaceutical or excipient use is specified for this item. It is supplied strictly for research use only.

Context (general; not item-specific)

• Small-molecule screening compounds can inform discovery programs but are not qualified for therapeutic use or for inclusion in human/animal formulations.
• If formulation-like studies are conducted for research (e.g., solubility screening, stability), do so within non-clinical environments and clearly label materials as non-GMP and non-clinical.

Regulatory note

• This product is not accompanied by pharmacopeial monographs or GMP documentation in the listing. For any application requiring regulated quality (clinical, diagnostic, or manufacturing), a different supply chain and documentation set would be required.

Physical Properties

Item-specific physicochemical properties have not been disclosed in this listing.

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

General guidance (literature/practice, not item-specific)

• Screening-library small molecules are commonly supplied as powders or films intended for dissolution in DMSO to make 10–50 mM stocks for HTS/biophysics. Actual solubility depends on structure (HBD/HBA count, aromaticity, ionizable groups).
• If no solubility guidance is provided, a tiered solvent check is recommended: DMSO → DMF → ethanol/MeOH → aqueous buffer with co-solvent or adjusted pH. For bases/acids, modest pH adjustments (±1–2 pH units) can improve aqueous solubility; confirm compound stability before pH manipulation.
• Hygroscopicity and polymorphism can influence handling and weigh accuracy; if mass recovery seems low, pre-dry under vacuum and use antistatic tools.

Important

• Do not treat the above as specifications. For regulated or quantitative work, consult the item’s CoA for verified values and follow your lab’s qualification procedures (e.g., DSC/TGA for thermal events, Karl Fischer for water content, or UV–vis for extinction coefficients where applicable).

Quality and Grades

• Grade/Purity: Moligand™ (as listed). Specific purity metrics and stabilizers are not provided here.
• Item-specific analytical specifications (e.g., HPLC purity, residual solvents, water content, metal content, UV cutoff): Not specified for this item; refer to CoA/Spec Sheet.

What Moligand™ typically implies (general program description; not a specification)

• Positioning: Catalog designation for inclusion in a small-molecule ligand/compound collection intended for discovery workflows (e.g., target engagement, hit-finding, and mechanistic studies).
• Practical expectations in such collections often include structure-verified identity and screening-suitable purity; however, the precise acceptance criteria for this item are not disclosed in the listing. Rely on the lot-specific CoA.

How to interpret grade vs. use

• Screening/ligand library compounds are commonly used for biochemical/biophysical assays (SPR, DSF, ITC), cellular target-engagement assays, or as reference materials. If low background absorbance or fluorescence is critical (e.g., HPLC/UV detection, photophysics), request optical impurity data where relevant.
• If you require synthetic-grade or GMP-proximal attributes (impurity profiling, elemental analysis, residual solvent limits), contact technical support for an extended specification before use in regulated workflows.

Best practices

• Verify identity and purity in-house when data are critical: LC–MS for identity, orthogonal HPLC for purity, and, where necessary, quantitative NMR. Retain the CoA with your ELN entry to ensure traceability.

Reaction and Applications

Manufacturer application text is not provided. Given the grade and category, this entry most likely serves as a small-molecule ligand/compound for discovery workflows.

Typical research applications (general guidance; not item-specific)

• Biophysical binding: Use in SPR, BLI, ITC, DSF, TSA, and MST to assess target engagement and thermodynamic parameters.
• Biochemical assays: Enzyme activity modulation, competition assays, and mechanism-of-action exploration at varied substrate/cofactor levels.
• Cell-based assays: Probe phenotypic effects in reporter or viability assays; incorporate orthogonal counterscreens to rule out assay interference (PAINS, redox cycling, fluorescence overlap).
• Chemoproteomics: If functional handles are available (not disclosed here), derivatize for pull-down/affinity profiling to map protein interactors.
• Analytical reference: Use as a reference peak or spiking standard in method development and LC–MS tuning when structure is known.

Practical considerations

• Validate solubility and aggregation behavior (DLS or detergent controls). Include controls for DMSO content and non-specific binding (e.g., albumin or detergent additives where appropriate).
• Where reactivity is unknown, avoid reactive buffers (e.g., Tris with acylating agents) and minimize prolonged exposure to extreme pH.

Note

• Without structure and mechanistic data, applications should be framed as exploratory. Confirm target-relevant activity using orthogonal assays and replicate across batches when possible.

Reaction Conditions

No reaction condition guidance can be provided without structural information for this specific item.

General considerations (not item-specific)

• Stability screening: Before planning reactions or stressed stability studies, test the compound in a small solvent/pH matrix at room temperature and elevated temperature (40–60 °C) to identify degradation pathways.
• If functional groups are known, consult literature precedents for typical conditions (e.g., Suzuki–Miyaura for aryl boron/halide partners, amide coupling with EDCI/HATU, SNAr on activated heteroaryl systems).
• Reaction solvent choice should balance green principles and solubility; 2-MeTHF, EtOAc, MeCN, or CPME often provide good starts; avoid chlorinated solvents when feasible.

Reminder

• Treat any uncharacterized reactivity claims cautiously. Use microscale scouting reactions and analytical monitoring (LC–MS/HPLC) to prevent material loss.

Safety and Handling

Hazard information has not been provided for this specific item in the listing.

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

General laboratory precautions (not item-specific; follow institutional SOPs)

• PPE: Safety glasses, lab coat, and appropriate chemically resistant gloves. Use a certified chemical fume hood to avoid inhalation of dusts/aerosols.
• Avoid contact with skin/eyes. Do not ingest. Prevent aerosolization when opening plates/vials of screening compounds.
• Incompatibilities: Unknown for this item. As a conservative practice, keep separate from strong oxidizers/reducers and reactive acids/bases until compatibility is known.
• First aid (general): In case of skin/eye contact, rinse with water for ≥15 minutes and seek medical attention as needed. If inhaled, move to fresh air. If ingested, seek medical attention and provide SDS.
• Spills: Avoid dust; wet-wipe or use HEPA-filtered vacuum. Dispose of waste per local regulations.
• DMSO solutions: Facilitate dermal absorption of solutes; prevent skin exposure to solutions.

Authoritative source

• Always consult the product’s SDS and lot-specific CoA for definitive hazard classification, recommended engineering controls, and transport/storage constraints. Where data are absent, adopt the most conservative handling consistent with your risk assessment.

Solvent Selection

Item-specific solubility data are not provided; select solvents empirically with attention to assay compatibility.

General decision framework (not item-specific)

• Primary stock solvent: DMSO is the default for diverse small molecules; start at 10–50 mM. Warm gently (≤40 °C) and sonicate if needed. Filter if particulate persists.
• Secondary options: DMF, NMP, ethanol, methanol, or isopropanol. For aqueous use, dilute DMSO stocks into buffer, keeping final DMSO ≤0.5–1% for most biochemical assays (verify tolerance).
• Ionizable compounds: Improve water solubility with pH adjustment. Use volatile buffers (ammonium bicarbonate, formate, acetate) for MS workflows.
• Light/air sensitivity: If suspected, prepare stocks under inert gas, use amber vials, and minimize freeze–thaw cycles.

Comparison snapshot (general; not specific to this item)

• DMSO: Highest solvating power; broad compatibility; may affect cells at >0.5–1% v/v.
• EtOH/MeOH: Useful co-solvents for spectroscopic assays; volatility aids removal; may denature proteins at higher %.
• PEG-400: Non-volatile vehicle for in vivo method development (research only); high viscosity; challenging for LC.

Practical tips

• Pre-screen 1–2 mg in 100–200 µL solvent panel to identify a workable vehicle before scaling.
• Record exact solvent composition and pH in your ELN; minor variations can impact binding and aggregation behavior.

Storage and Reconstitution

Storage

• Storage condition (from listing): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Long-term considerations (general; not item-specific): Protect from moisture and light unless data indicate insensitivity. Use desiccant and amber containers if the compound is suspected to be hygroscopic or photosensitive.

Reconstitution (general guidance; not item-specific)

• Prepare concentrated stocks in DMSO (typical 10–50 mM). Gently warm (≤40 °C) and sonicate to aid dissolution. Filter through 0.22 µm PTFE if particulate remains and sterility is desired.
• Aliquot stocks to single-use vials or plates to avoid repeated freeze–thaw cycles. Record exact concentration and date of preparation.
• For aqueous working solutions, dilute DMSO stocks into pre-equilibrated buffer while vortexing; keep final DMSO constant across samples.

Stability notes

• Item-specific stability, hydration state, and sensitivity to air/light are Not specified for this item; refer to CoA/Spec Sheet. When uncertain, conduct a small-scale stability check by LC–MS/HPLC after 24–72 h at intended storage conditions.

Research Use

• For research use only. Not for human or veterinary use.

Structure and Identity

Concise overview of identifiers for this screening-library small molecule entry.

• Product name: UAWJ9-36-3 (catalog designation)
• SKU: U614611
• CAS: U614611 (catalog placeholder; not a registry number in standard CAS format)
• PubChem CID: 155818902 (as provided)
• InChIKey: 192300 (non-standard length; appears to be a placeholder per catalog)
• 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.
• Grade: Moligand™ (see Quality & Grades section)
• Category: Small molecules and compound libraries (小分子和化合物库)

Structural features

• Item-specific functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

2D structural description

• Not available in the provided data. If structural data (SMILES/InChI) is supplied, a 2D depiction can be generated and functional moieties summarized (heteroatoms, aromatic systems, H-bond donors/acceptors, ionizable centers, stereogenic elements). For now, treat this as a cataloged screening compound without publicly disclosed substructure in this listing.

Notes

• Because the identifiers provided include placeholders, users should rely on the accompanying lot-specific CoA and SDS for definitive identity confirmation (e.g., LC–MS exact mass, NMR, and HPLC purity where available).

Synthetic Utility

Insufficient structural information is available in this listing to discuss synthetic transformations specific to this compound.

General guidance (not item-specific)

• If you possess the structure (e.g., via the CoA or internal records), map reactive functional groups (electrophiles, nucleophiles, acid/base sites) to plan derivatizations for SAR: halogen handles for cross-coupling, amines/acids for amide coupling, alcohols for carbonate/ether formation, or heteroaromatics for SNAr.
• For probe development, consider installing clickable handles (alkynes/azides) or photoaffinity groups (diazirines) on positions tolerant to modification; confirm that activity is retained.
• For analytical needs, isotopic labeling (2H, 13C, 15N) can support internal standards in LC–MS quantitation once labeling sites are identified.

Recommendation

• Consult the lot’s CoA and, if available, spectral package (1H/13C NMR, HRMS) to identify synthetic entry points and stability constraints before planning derivatization.

Target Specificity

No target specificity data are provided for this item.

• Known target(s), affinity, selectivity, or mode of action: Not specified for this item; refer to CoA/Spec Sheet or internal project documentation.

Guidance (general; not item-specific)

• Establish specificity via panels of related enzymes/receptors and orthogonal techniques (SPR/ITC/thermal shift). Include negative controls and counter-targets to detect promiscuity.
• Assess time-dependence and reversibility to identify covalent or slow-binding behavior if suspected from structural motifs (once known).

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is U614611. InChIKey KXNVRILCTPCDNL-VMXHOPILSA-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.