QUALITÄT & REINHEITMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.10mM in DMSO
MDL 28170 exhibits neuroprotective effects against spinal cord injury, focal cerebral ischemia, and neonatal hypoxia-ischemia in rats. It also shows anti-inflammatory and anti-neurodegenerative properties. MDL 28170 crosses the blood-brain barrier and pen
Storage
Store at -80°C
Verschickt in
Dry ice packs + Cold packs
Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.
This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors
Not available
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.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Löslichkeit
Soluble in DMSO at 25mg/ml
Molekulargewicht
382.500 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
10
Exact Mass
382.189 Da
Monoisotopic Mass
382.189 Da
Topological Polar Surface Area
84.500 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
497.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Lösungsrechner
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Application Protocols
The following are general, non‑item‑specific protocols suitable for many small‑molecule screening ligands of this class. Adjust to your system and consult the CoA/SDS for any constraints.
Preparation of DMSO stock
Equilibrate the vial to room temperature in a desiccator before opening.
Weigh quickly in a fume hood. Dissolve to 10–50 mM in anhydrous DMSO. Vortex and, if needed, sonicate gently. Aliquot into low‑bind tubes; purge headspace with inert gas if available.
Store aliquots at −80 °C. Avoid repeated freeze–thaw cycles.
Biochemical enzyme assay (generic)
Prepare assay buffer (e.g., 50 mM HEPES, 100 mM NaCl, 1 mM DTT, pH 7.5) or as appropriate for your target. Avoid high concentrations of primary amines when working with aldehydes.
Pre‑incubate enzyme with serial dilutions of compound (maintain constant DMSO, e.g., 0.2% v/v) for 10 min at assay temperature.
Initiate with substrate, monitor readout (fluorescence/absorbance) kinetically. Fit IC50 and, if needed, kinact/Ki models suitable for reversible covalent inhibitors.
Cell‑based assay (generic)
Prepare a 10 mM DMSO stock. Dilute into culture medium to desired concentrations immediately before dosing; keep final DMSO ≤0.1–0.5% per cell‑line tolerance.
Include vehicle controls and cytotoxicity counterscreens (e.g., resazurin/ATP assays) to separate on‑target effects from general toxicity.
Analytical check
Verify solution concentration by UV or qNMR where feasible. Confirm identity/integrity by LC‑MS prior to critical experiments.
Biological Roles
Scope note: No target specificity is provided in the Product Data for this item. The following provides general, literature‑level context for compounds commonly referred to as MDL 28170 (peptidyl aldehyde scaffolds) and should not be taken as a specification for this catalog entry.
General/literature context:
Peptidyl aldehydes are widely used as reversible covalent probes of cysteine proteases in biochemistry. They emulate peptide substrates while the aldehyde “warhead” engages the catalytic cysteine via a thiohemiacetal adduct, leading to time‑dependent yet reversible inhibition in many systems.
Such compounds can help delineate protease‑dependent signaling, protein processing, and turnover events in cell biology and biochemistry.
Their modular peptide backbones permit tuning of selectivity through P1/P2 side‑chain choices; aromatic residues often increase hydrophobic interactions in S1/S2 pockets (general SAR principle).
Experimental considerations:
Off‑target reactivity is possible with other nucleophile‑rich proteins; hence, orthogonal validation (genetic knockdown/knockout, alternative chemotypes) is recommended.
In live‑cell work, uptake and efflux may be influenced by polarity and peptide character; permeability enhancers or prodrug strategies are sometimes employed in analogous systems.
Reminder: This product is for research use only and not for diagnostic or therapeutic applications.
Buffer Applications
This product is not a buffer reagent and is not typically used to prepare or control solution pH.
Practical guidance for use with buffers (applicable handling tips):
Prepare a concentrated DMSO stock and dilute into the desired assay buffer immediately before use.
Choose buffer components with minimal primary amines (e.g., avoid high Tris concentrations) to limit Schiff base formation with aldehydes. Phosphate‑ or HEPES‑based buffers are commonly compatible.
Maintain consistent ionic strength and pH when preparing dilution series to reduce variability; keep DMSO content constant across controls and treated samples.
Green Alternatives
Context: As a bioactive screening ligand, the “greenness” discussion centers less on replacing the compound itself and more on minimizing environmental impact in handling and solvent use.
Greener handling strategies:
Prefer DMSO over DMF where possible (DMSO has a more favorable environmental and safety profile than DMF while maintaining high solvency for peptide‑like molecules).
Use ethanol or aqueous co‑solvent systems only if solubility and assay performance remain acceptable; these can reduce reliance on high‑boiling dipolar aprotics.
Prepare higher‑concentration stocks to minimize solvent volume usage; dispense via acoustic or low‑volume liquid handling to reduce waste.
Comparison of common solvents (general):
DMSO: relatively benign, biodegradable; strong solvency; widely accepted in HTS.
DMF: effective solvent but with higher worker/environmental hazard classification; avoid if DMSO suffices.
Acetonitrile: volatile and flammable; good for HPLC but less ideal for routine stock solutions.
Ethanol: renewable and lower‑toxicity option, but may not dissolve peptide‑like aldehydes adequately.
Operational best practices:
Use sealed, barcoded aliquots to decrease open‑handling time and waste.
Implement solvent recycling for HPLC/cleanup steps where compatible.
Consolidate screening plates to maximize well usage and minimize dead volumes.
Note: Any change in solvent or concentration should be validated for assay performance, stability, and data quality.
Pharmaceutical Uses
No pharmaceutical or clinical use is claimed or supported for this catalog item. It is supplied strictly for laboratory research.
Relevant context for discovery workflows (general):
Screening reference: May serve as a reference ligand or control in biochemical/biophysical assays during early discovery and target validation. Such usage assists in benchmarking assay windows, Z′ factors, and system responsiveness.
Analytical standard: Can be used to develop/validate LC‑MS or HPLC analytical methods (e.g., retention behavior, system suitability) relevant to peptide‑like small molecules.
Formulation R&D (preclinical in vitro only): Solubility and stability studies in common vehicles (e.g., DMSO, buffered aqueous with cosolvents) can inform assay design; not intended for any in vivo administration.
Regulatory note:
No pharmacopeial monograph is indicated. Any application beyond laboratory research is outside the scope of this product and requires independent evaluation and regulatory compliance.
Physical Properties
Item-specific specifications:
Appearance: 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.
BP/MP/Density/Refractive Index/UV cutoff/Water or impurity limits: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for compounds of this scaffold class (peptidyl aldehydes such as literature MDL 28170):
Physical state: typically a white to off‑white crystalline or amorphous solid at ambient conditions.
Solubility profile: commonly soluble in DMSO and DMF; sparingly soluble in water; solubility in alcohols (MeOH, EtOH) varies and may require warming or sonication. Aqueous working solutions are usually prepared by diluting DMSO stocks into buffered media.
Stability considerations: aldehyde functionality can undergo hydration, oxidation to the corresponding acid, or Schiff base formation with amines. Stability generally improves under anhydrous, oxygen‑reduced, and low‑temperature storage.
Hygroscopicity: many peptide‑like aldehydes are moderately hygroscopic; minimize exposure to ambient humidity.
Practical notes (general):
Prepare concentrated DMSO stocks (e.g., 10–50 mM) and aliquot to avoid repeated freeze–thaw.
For assay use, dilute freshly into buffer/culture medium; limit final DMSO to ≤0.1–0.5% v/v as assay/system allows.
Protect from light if long incubations are anticipated, as some benzyloxycarbonyl/aromatic systems can slowly discolor under light/air.
Quality and Grades
Item grade: Moligand™ (from Product Data). Moligand is our internal designation for small‑molecule ligands suitable for discovery and screening workflows.
What this generally implies:
Intended use: hit‑finding, mechanistic studies, probe‑level biology, and in‑vitro/in‑cell assays. Not intended for human/animal administration or diagnostic use.
Typical expectations for screening ligands include identity verification and suitability for solution preparation at common assay concentrations; however, exact assay‑relevant attributes (e.g., purity %, residual solvents/metals, salt form, polymorph) are item‑ and lot‑specific.
Item‑specific notes:
Purity/grade metrics, stabilizers, counter‑ions/salt form, and any residual solvent specifications: Not specified for this item; refer to CoA/Spec Sheet.
UV profile/LC‑MS method and acceptance criteria: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance for quality use:
For quantitative biology/chemistry, verify concentration by an orthogonal method (e.g., qNMR or UV with an extinction coefficient) when feasible.
If running HPLC/LC‑MS, retain a portion of the original lot as a reference standard; document chromatographic identity/purity for your method prior to HTS or SAR work.
Where stereochemistry matters (common for peptidyl aldehydes), confirm the stereochemical assignment on the CoA and monitor for epimerization at the aldehyde‑adjacent center during storage/use.
Reaction and Applications
This product is positioned as a discovery/screening ligand rather than a synthetic reagent. Accordingly, its primary applications are in biochemical and cellular assays, binding studies, and target/pathway interrogation.
Assay and application domains (general, literature context for MDL 28170‑type peptidyl aldehydes):
Tool compound for probing cysteine‑protease‑dependent processes. Peptidyl aldehydes typically act as reversible covalent inhibitors by forming a thiohemiacetal with active‑site Cys residues (general mechanism insight; target specificity for this catalog item is not specified).
Useful as a positive control or reference ligand in enzymology, kinetics, and selectivity panels across protease families when appropriate.
Employed in pathway mapping experiments to distinguish protease‑mediated steps from upstream/downstream effects.
Practical tips:
Prepare fresh working solutions immediately before assays; limit aqueous exposure time to reduce aldehyde hydration/oxidation.
For enzyme assays, preincubation (e.g., 5–15 min at assay temperature) can help achieve steady inhibition with reversible covalent aldehydes; confirm in your system.
Run solvent controls matching DMSO content in all wells/tubes; verify there is no vehicle effect on the readout.
Consider counter‑screens with nucleophile scavengers or off‑target enzymes to assess potential assay interference typical for aldehyde warheads.
Data quality:
Include concentration–response curves in replicates; record Hill slopes and fit models appropriate for reversible covalent inhibitors.
Confirm compound integrity by LC‑MS before and after long assay runs when working at low micromolar to nanomolar ranges.
Reaction Conditions
This catalog item is intended for use as an assay ligand rather than a substrate in synthetic transformations; therefore, classical “reaction conditions” (solvent, catalyst, temperature, yields) are not generally applicable.
Stock solutions: Dissolve in anhydrous DMSO at 10–50 mM. Warm gently (≤40 °C) or sonicate if needed. Filter through 0.2 µm PTFE if particles persist.
Working solutions: Dilute stocks into assay buffer or media immediately before use; keep final DMSO constant across wells/samples (commonly 0.1–0.5% v/v, as your system tolerates).
Temperature: Conduct incubations at the assay’s standard temperature (e.g., ambient for biochemical assays; 37 °C for mammalian cell assays). Avoid prolonged pre‑incubations in aqueous buffers to limit aldehyde hydration/oxidation.
Time course: Reversible covalent inhibitors may exhibit time‑dependent potency. Consider pre‑incubation periods (e.g., 5–15 min) and measure kinetics where relevant.
Quality controls:
Include vehicle controls and, when available, orthogonal chemotype controls to assess specificity.
Verify compound integrity by LC‑MS for longer assays.
Note: Any numeric conditions above are general practice recommendations, not item‑specific specifications. Validate in your laboratory context.
Safety and Handling
Authoritative safety data: Consult the product SDS for definitive hazard classification, response measures, and regulatory details.
Product Data status:
GHS Classification: Not specified for this item; refer to SDS.
Signal Word: Not specified for this item; refer to SDS.
H‑Statements and Pictograms: Not specified for this item; refer to SDS.
General risk profile (class-based, literature context for peptidyl aldehydes):
Functional aldehydes can be irritants and sensitizers; they may react with proteins and amines. Avoid inhalation, ingestion, and skin/eye contact.
Potential for respiratory and skin irritation; handle powders/solids in a fume hood or ventilated enclosure to minimize dust/aerosol exposure.
Recommended PPE and engineering controls:
Wear lab coat, safety glasses or goggles, and appropriate chemical‑resistant gloves (e.g., nitrile). Use a certified chemical fume hood during weighing, solution prep, and transfers.
Avoid prolonged exposure to moisture and air; recap vials promptly. Use dedicated, labeled secondary containment for -80°C storage.
Incompatibilities and stability cautions (general):
Avoid strong oxidizers (risk of aldehyde oxidation) and strong bases (can accelerate aldol/Schiff base chemistry). Minimize contact with primary amines unless intended (e.g., in buffer components).
Light/air/moisture may degrade aldehyde functionality; store under inert atmosphere if possible after opening.
First-aid overview (general):
Skin/eye contact: Rinse with copious water for ≥15 minutes; remove contaminated clothing. Seek medical attention if irritation persists.
Inhalation: Move to fresh air; seek medical attention if symptoms develop.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Waste: Collect solutions/solids as organic chemical waste per institutional and local regulations.
Solvent Selection
Use-case context: As a small‑molecule screening ligand, MDL 28170‑type compounds are typically handled as concentrated organic stocks and diluted to aqueous assay media.
General solvent behavior (class-based):
Primary solvent: DMSO (highly recommended for stock solutions due to strong solvating power for peptide‑like scaffolds; chemically compatible with most assay systems at ≤0.1–0.5% v/v final).
Alternative solvents: DMF (similar solvency; higher toxicity; use sparingly), ethanol or isopropanol (may work at modest concentrations but can precipitate upon aqueous dilution), acetonitrile (sometimes effective; check stability).
Aqueous systems: Direct dissolution in water/buffer is usually poor. Prepare DMSO stocks and dilute into buffer with vigorous mixing. Include a small amount of nonionic surfactant (e.g., 0.01% Tween‑20) if precipitation occurs—validate for your assay.
Stability considerations:
Aldehydes hydrate in water; minimize time in aqueous buffers before use. Prepare fresh working solutions and avoid prolonged incubations at elevated temperature.
Quick comparison (general):
DMSO: best solvency/stability; widely compatible; easy freezing/aliquoting.
Ethanol: greener but lower solvency; precipitation risk on dilution.
Aqueous: minimal direct solubility; use only as final diluent from organic stock.
Tip: Validate adsorption losses on plastics; use low‑bind tubes/plates and pre‑rinse with diluted working solution when working at sub‑micromolar levels.
Storage and Reconstitution
Item‑specific storage and shipping (from Product Data):
Storage Conditions: Store at −80 °C.
Shipped In: Dry ice packs + Cold packs.
General handling to maintain integrity:
Upon receipt, keep the container sealed at −80 °C. Allow to equilibrate in a desiccator to room temperature before opening to prevent moisture condensation.
After first opening, promptly prepare single‑use aliquots in anhydrous DMSO (e.g., 10–50 mM), dispense into inert‑atmosphere or low‑moisture vials/tubes, and return to −80 °C.
Avoid repeated freeze–thaw; thaw an aliquot once, use immediately, and discard leftovers.
Protect from light and moisture. If available, backfill with inert gas before re‑freezing.
Reconstitution guidance (general):
Solvent: DMSO is recommended for initial dissolution. If needed, further dilute into assay buffer or media immediately before use.
Insolubility troubleshooting: Warm gently (≤40 °C), vortex, or sonicate briefly. If particulate remains, sterile‑filter through 0.2 µm PTFE.
Stability notes (general):
Aqueous working solutions should be prepared fresh; aldehydes can hydrate or oxidize in water over time.
Long‑term stability, impurity limits, and formal retest interval: Not specified for this item; refer to CoA/Spec Sheet.
Structure and Identity
Brief overview: MDL 28170 is a cataloged small-molecule screening ligand in our Moligand series (SKU M580437), supplied for research use in discovery biology/chemistry.
SKU: M580437
Product Name: MDL 28170
CAS: 88191-84-8
Category: 全部 / 可售 / 小分子和化合物库
Research Use: For research use only
InChIKey (from Product Data): 237637
SMILES (item-specific): Not specified for this item; refer to CoA/Spec Sheet.
Molecular Formula (item-specific): Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight (item-specific): Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general/literature context):
Literature commonly identifies “MDL 28170” as a peptidyl aldehyde inhibitor scaffold (often cited as calpain inhibitor III; Z‑Val‑Phe‑CHO). Such scaffolds feature:
An N‑protected dipeptidic backbone (e.g., N‑Cbz) that confers protease-binding elements.
A C‑terminal aldehyde group (–CHO) capable of reversible covalent interaction with active-site cysteine residues.
Aromatic side chain (e.g., phenylalanine) that increases hydrophobic binding.
2D description (literature-type scaffold): an N‑terminal carbamate/benzyloxycarbonyl cap attached to a valyl–phenylalanyl backbone terminating in an aldehyde; contains amide bonds, one aldehyde, and one carbamate; no defined stereochemistry stated here for this listing (typical literature forms are L,L-configured).
Important note: The exact structure, stereochemistry, and identifiers for this catalog item should be confirmed against the item’s CoA/Spec Sheet and SDS. The above structural discussion is general literature context for the MDL 28170 name and not a specification for this specific lot.
Synthetic Utility
As supplied, this product is positioned as a final screening ligand rather than a building block. Consequently, it is not commonly used as a synthon in multistep synthesis.
General reactivity features of peptidyl aldehyde scaffolds (literature context):
Aldehyde functional group: susceptible to nucleophilic addition (e.g., imine/oxime formation with amines/hydroxylamines) and to oxidation to the corresponding acid. Under basic conditions, self‑condensation or aldol processes may occur.
Peptidic backbone: amide bonds are generally stable; N‑terminal protecting groups (e.g., carbamates like Cbz) are present in many analogs, influencing lipophilicity and stability.
If derivatization is desired (R&D only):
Reductive amination or oxime formation can be used to generate stable derivatives for analytical probes; however, this alters the parent ligand and is outside the typical use case for this catalog item.
For SAR exploration, chemists often start from simpler peptidyl aldehyde intermediates rather than modifying a finished reference ligand.
Bottom line: Treat this item as an assay‑ready probe; for synthetic campaigns, procure or prepare dedicated intermediates designed for derivatization.
Target Specificity
Item‑specific target details (antigen, epitope, clone, species reactivity, isotype, or biochemical target) are not provided in the Product Data for this product.
Target/Mechanism of action: Not specified for this item; refer to primary literature and your internal validation data.
General note: Literature often associates the MDL 28170 name with peptidyl aldehyde inhibitors used to probe cysteine proteases. However, no particular target specificity is claimed for this catalog listing. Users should determine relevance and selectivity in their own assays.
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 ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 88191-84-8, the molecular formula is C22H26N2O4, and the molecular weight is 382.45 g/mol. InChIKey NGBKFLTYGSREKK-ANYOKISRSA-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.
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