ENMD-1068 hydrochloride - ≥98% , CAS No.2703451-51-6

CAS: 2703451-51-6 Cat. No.: E651709 Formule: C₁₅H₃₀ClN₃O₂ Poids moléculaire: 319.87

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

ENMD-1068 hydrochloride is a selective protease-activated receptor 2 ( PAR2 ) antagonist. ENMD-1068 hydrochloride reduces hepatic stellate cell activation and collagen expression by inhibiting TGF-β1/Smad signaling. ENMD-1068 hydrochloride also inhibits the proliferation of endometrial cells and induces apoptosis of epithelial cells in the lesion. ENMD-1068 hydrochloride can be used in the study of endometriosis and liver fibrosis

In Vitro

ENMD-1068 (10 mM; 24 h) blocks TGF-β1/Smad signaling in primary mouse HSCs (TGF-β1/Smad signal pathway plays a crucial role in HSCs activation and collagen production). ENMD-1068 (10 mM) inhibits trypsin or SLIGRL-NH2 stimulated calcium release in HSCs. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: Hepatic stellate cells (HSCs) (TGF-β1-stimulated) Concentration: 10 mM Incubation Time: 24 h Result: Inhibited TGF-β1-induced expression of α-SMA, Col α1(І),Col α1(III), and Smad2/3 C-terminal phosphorylation.

In Vivo

ENMD-1068 (25, 50 mg/kg; i.p.; twice per week for 4 weeks) inhibits liver fibrosis of mice . ENMD-1068 (25, 50 mg/kg; i.p.; single daily for 5 days) inhibits endometriosis growth and suppresses the levels of IL-6 and MCP-1 in a dose-dependent manner. ENMD-1068 (25, 50 mg/kg; i.p.; single daily for 5 days) causes a decrease in epithelial cell proliferation and an increase in the apoptotic index in mice. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: ICR mice (8-week-old; CCl 4 -induced liver fibrosis model) . Dosage: 25, 50 mg/kg Administration: Intraperitoneal injection; twice per week for 4 weeks Result: Markedly attenuated collagen deposition. Animal Model: Mice with surgically induced endometriosis. Dosage: 25, 50 mg/kg Administration: Intraperitoneal injection; single daily for 5 days Result: Reduced the volume of observed lesions in a dose-dependent manner. Inhibited the expression of IL-6 and MCP-1. Decreased the proliferation rate of endometriotic cells and increased the percentage of apoptotic epithelial cells in the lesions.

Form:Solid

IC50& Target:PAR2

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ENMD-1068 hydrochloride is a selective protease-activated receptor 2 ( PAR2 ) antagonist. ENMD-1068 hydrochloride reduces hepatic stellate cell activation and collagen expression by inhibiting TGF-β1/Smad signaling. ENMD-1068 hydrochloride also inhibits t

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

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

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

• Poids moléculaire: 319.87

Propriétés chimiques et physiques

• Solubilité: DMSO : 200 mg/mL (625.25 mM; Need ultrasonic) H2O : 100 mg/mL (312.63 mM; Need ultrasonic)

Application Protocols

No tested applications or validated protocols are provided for this item.

General, non-validated guidance (for planning only):

• Stock preparation: Dissolve in high-purity water or DMSO to prepare a concentrated stock. Vortex and, if needed, sonicate briefly to aid dissolution. Verify clarity and absence of particulates.
• Sterile handling (cell-based assays): Prepare in sterile buffer or DMSO, then 0.22 μm filter if compatible. Maintain vehicle-matched controls.
• Working concentrations: Determine empirically via small pilot titrations spanning several orders of magnitude (e.g., 10-point half-log series). Avoid cytotoxic vehicle levels.
• Stability checks: Assess stability over the assay time course using HPLC/LC–MS. Discard solutions showing precipitation or degradation.

These suggestions are general best practices and are not item-specific validated procedures. For definitive protocols, consult your internal SOPs or primary literature relevant to ENMD-1068 hydrochloride.

Biological Roles

Item-specific biological target information is not provided in this listing.

Literature/general context (not item-specific):

• Many code-named small molecules supplied as hydrochloride salts are used as tool compounds to interrogate cell-signaling pathways, enzyme activities, ion channels, or GPCRs in vitro.
• Such compounds often serve in target validation, SAR exploration, and phenotypic screening, enabling the dissection of biochemical cascades and identification of downstream biomarkers.
• The hydrochloride form typically enhances aqueous handling for cell culture or biochemical assays; however, compatibility with specific media components and serum proteins must be empirically verified.
• When exploring biological roles, best practice includes:
  • Establishing solvent controls and vehicle-matched conditions.
  • Profiling stability in assay buffer/media and in presence of reducing agents or serum.
  • Running orthogonal readouts (e.g., biochemical vs. cellular) to confirm on-target effects versus general cytotoxicity or assay interference.

If a specific molecular target, pathway, or MoA is required for your study, please consult the primary literature for ENMD-1068 hydrochloride or request the detailed CoA/Spec Sheet to confirm identity and any referenced targets before experimental planning.

Buffer Applications

This product is a small-molecule research compound and is not itself a buffering agent.

Practical notes for use in buffered systems (general guidance):

• Select buffers that maintain the compound’s preferred ionization state (hydrochloride salts often favor mildly acidic to neutral pH ranges); avoid extremes of pH unless validated for stability.
• Common assay buffers include PBS, HEPES, and Tris; verify compatibility experimentally, as some amine-containing compounds can interact with amine-based buffers (e.g., Tris) or alter apparent pKa values.
• For sterile applications, dissolve and 0.22 μm filter; confirm solubility before filtration to minimize loss on the membrane.
• Maintain consistent ionic strength and vehicle percentage across controls and treated samples to avoid confounding effects.

Item-specific buffer recipes, pH ranges, and capacities are not applicable to this compound and are not provided.

Green Alternatives

As a research tool compound, the main environmental considerations relate to solvent choice for stock solutions and dilutions rather than substitution of the compound itself.

Greener solvent considerations (general guidance):

• Prefer aqueous buffers or water where feasible.
• Use ethanol as a more benign organic co-solvent when compatible, in place of higher-toxicity solvents.
• Minimize DMF and NMP due to reproductive toxicity concerns; if high solvency is required, DMSO is commonly used but should still be minimized in biological systems.

Comparison (general; not item-specific):

| Solvent | Greenness profile | Notes | |---|---|---| | Water/PBS | Preferred | Biocompatible; limited by intrinsic solubility | | Ethanol | Better | Renewable routes; volatile for easy removal; potential bio-effects at >1–2% v/v | | DMSO | Acceptable with care | High solvency; manage concentration in assays (≤0.1–0.5% v/v typical) | | DMF/NMP | Avoid when possible | Potent solvency but higher health/environmental concerns |

Operational tips:

• Design experiments to use the lowest practical cosolvent level.
• Implement microscale workflows to reduce solvent consumption.
• Capture and segregate solvent waste streams for appropriate disposal or recycling.

Pharmaceutical Uses

For research use only — not for human or veterinary applications.

General formulation/CMC-related context (not item-specific):

• Compounds supplied as hydrochloride salts are sometimes used as reference standards or analytical controls in early discovery workflows (e.g., bioanalytical method development), subject to appropriate qualification.
• When evaluating preformulation attributes for research studies, typical considerations include aqueous solubility, pH–solubility profile, hygroscopicity, and stability in proposed vehicles (e.g., aqueous buffer, PEG/water blends).
• If used for in vivo research (institution-dependent approvals required), vehicle systems may involve saline, buffered saline, or cosolvent blends; however, no item-specific dosing or formulation guidance is provided here.

No pharmacopeial monograph, excipient role, or clinical formulation information is provided for this item.

Physical Properties

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not applicable/rarely reported for ionic organic salts; not specified for this item.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• pKa / logP / refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Literature/general guidance (not item-specific):

• Hydrochloride salts of amine-containing small molecules often exhibit improved water solubility relative to the corresponding free bases and may be readily dissolved in aqueous buffers or polar aprotic solvents (e.g., DMSO). Exact solubility values are compound-dependent and must be verified experimentally.
• Hygroscopicity can occur with certain hydrochloride salts; exposure to humid air may lead to mass gain or deliquescence. Store tightly sealed and equilibrate to room temperature in a closed container before opening to minimize moisture uptake (general best practice).
• Thermal behavior: Many organic HCl salts decompose prior to boiling; melting points (when available) can be broad and sample-history dependent.

Note: For authoritative, item-specific physical properties (including any UV cutoff, water/peroxide/metal limits, or exact solubility), please refer to the lot-specific CoA/Spec Sheet.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Research-use only: The product is intended strictly for laboratory research. Not for human or veterinary use.
• What the CoA provides: Lot-specific purity, identity verification (e.g., NMR, MS, HPLC where applicable), water content or residual solvent levels if tested, and any stabilizer details if used.
• Relevance of grade (general guidance):
  • For screening and chemical biology workflows, higher purity supports reproducible SAR and bioassay outcomes.
  • For analytical reference purposes, purity and identity confirmation (e.g., LC–MS/HPLC area%) are crucial; low UV background and minimal residual solvents may be desirable.
• Stabilizers: None are listed for this item. If present for a given lot, the CoA/Spec Sheet will note the stabilizer and any implications for analytical background or reactivity.

Please consult the CoA/Spec Sheet for definitive, lot-specific quality metrics and recommended analytical acceptance criteria aligned with your application.

Reaction and Applications

This product is cataloged within a small-molecule/compound library category and is primarily used as a research tool compound rather than as a general synthetic reagent.

• Typical research applications (general):
  • Chemical biology and phenotypic or target-focused screening campaigns.
  • Mechanistic pathway interrogation and probe-validation studies in vitro.
  • Reference material in analytical method development or LC–MS calibration (where appropriate).
• Not typically used for: Stoichiometric transformations, catalysis, or as a building-block reagent in multistep synthesis.

Practical guidance (general, not item-specific):

• Prepare a concentrated stock in DMSO or suitable buffer, then perform serial dilutions into assay medium to minimize cosolvent concentration.
• Confirm identity/purity by orthogonal methods (e.g., HPLC and MS) prior to critical studies.
• Establish stability windows in the intended matrix (e.g., buffer, media) and at working temperature; monitor by LC–MS or HPLC to ensure integrity during the assay timeframe.

Note: No manufacturer-supplied named-reaction or synthetic application notes are provided for this item. If considering chemical modification or derivatization, first consult the compound’s exact structure and functional groups (CoA/Spec Sheet) to evaluate feasibility.

Reaction Conditions

No manufacturer-supplied reaction conditions are provided, and this item is not positioned as a general-purpose reagent.

General considerations if chemical modification is attempted (not item-specific):

• Solvent: Choose based on the free-base vs. salt form and functional-group profile (polar aprotic for nucleophilic substitutions; alcohols/aqueous media for mild derivatizations).
• Temperature: Begin at ambient; escalate cautiously while monitoring by LC–MS/HPLC for degradation.
• Acid/base: The hydrochloride can be exchanged for other counterions via ion-exchange or neutralization/extraction if needed; avoid strong bases that can cause elimination or decomposition in sensitive motifs.
• Atmosphere: Use inert gas (N2/Ar) if the compound is air- or moisture-sensitive (unknown here; verify experimentally).
• Workup: Account for ionic character; partitioning may favor aqueous layers. Employ pH adjustments to manipulate extraction efficiency.

Because item-specific reactivity and stability are not disclosed, perform small-scale trials with appropriate analytical controls before committing to larger-scale transformations.

Safety and Handling

• GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
• Primary hazards (general): As an organic hydrochloride salt, potential hazards may include eye/skin irritation and respiratory irritation if dust or aerosols are generated (literature/general). Avoid ingestion and inhalation.
• PPE: Laboratory coat, safety glasses or splash goggles, and suitable gloves (e.g., nitrile). Use in a chemical fume hood when handling powders or preparing solutions.
• Handling notes:
  • Minimize dust formation; avoid breathing dust.
  • If hygroscopic, open the container swiftly and reseal tightly; handle under low-humidity conditions when feasible.
  • Prevent contact with strong bases (which can liberate the free base) and strong oxidizers (general incompatibility guidance).
• First aid (general overview; defer to SDS):
  • Skin/eye contact: Rinse with copious water for several minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; seek medical attention.
• Spill response: Avoid raising dust; collect mechanically or with a damp disposable towel; dispose of in accordance with institutional and local regulations.
• Waste: Dispose as organic laboratory chemical waste; follow institutional and regional regulations.

Always consult the substance-specific SDS for authoritative hazard, toxicological, and first-aid information.

Solvent Selection

Item-specific solubility data are not provided. The guidance below is general for small-molecule hydrochloride salts and should be verified empirically with this item.

• Primary choices (typical):
  • Water / aqueous buffers (e.g., PBS, HBSS): Often suitable for hydrochloride salts; confirm pH compatibility.
  • DMSO: Widely used for high-concentration stocks for screening; miscible with water for serial dilutions.
  • Alcohols (EtOH, MeOH): Secondary options when aqueous solubility is limited.
• Polarity characteristics (general): Hydrochloride salts are ionic and generally favor polar solvents; free-base forms (if generated in situ) may show increased solubility in less polar organic media.
• Practical tips:
  • Start with small-scale solubility trials (e.g., 1–10 mg in 0.5–1 mL) across water, buffer at intended assay pH, and DMSO.
  • If necessary, adjust pH mildly toward acidic to maintain the protonated state and improve aqueous solubility (avoid extremes that may compromise compound integrity or assay biology).
  • Filter-sterilize through 0.22 μm PTFE/nylon for cell-based work, if compatible.

Comparison (general, not item-specific):

• Water/buffer: non-volatile, biocompatible; limited by compound’s intrinsic solubility.
• DMSO: dissolves many organics; high boiling point and potential biological effects at >0.1–0.5% v/v.
• Ethanol: volatile, miscible; may affect cells at modest percentages.

Always verify solvent compatibility with your experimental system.

Storage and Reconstitution

• Storage conditions (item-specific): Store at 2–8°C. Keep container tightly closed to limit moisture ingress. Protect from excessive heat.
• Shipping (item-specific): Shipped on wet ice.

General reconstitution and handling guidance (not item-specific):

• Allow the vial to equilibrate to room temperature in a closed container before opening to minimize condensation for hygroscopic materials.
• Prepare stocks in water, buffer, or DMSO according to your application; confirm solubility on a small scale first.
• If sterile solutions are required, dissolve in sterile media/buffer and filter through a 0.22 μm membrane if compatible.
• Aliquot stock solutions to avoid repeated freeze–thaw cycles; store aliquots at 2–8°C for short-term use or at lower temperatures (e.g., −20°C) if longer-term solution storage is validated by your stability data.
• Record preparation date, solvent, and concentration on the label; periodically reassess integrity by HPLC/LC–MS.

Item-specific details such as exact solubility limits, solution stability, and recommended reconstitution solvents are not provided here; please refer to the CoA/Spec Sheet or generate laboratory stability data under your intended conditions.

Structure and Identity

Brief overview: ENMD-1068 hydrochloride is supplied as a research-use small molecule (hydrochloride salt form). Item-specific structural identifiers are not provided in the current listing.

• Product Name: ENMD-1068 hydrochloride (SKU: E651709)
• CAS: 2703451-51-6
• 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.
• Salt form: Hydrochloride (general note) — indicates the presence of a protonated basic center balanced by Cl−; enhances aqueous compatibility relative to the free base (literature/general).
• Structural features (general commentary): Hydrochloride salts typically arise from amines or other basic nitrogen centers. Without a provided structure, specific ring systems, stereochemistry, or functional-group mapping for this item cannot be detailed.

2D description (general): In the absence of an item-specific structure, a text rendering is not possible. Please consult the product CoA/Spec Sheet or SDS for the exact structural representation and identifiers.

Synthetic Utility

ENMD-1068 hydrochloride is offered as a research tool compound and is not typically employed as a synthetic building block.

• Primary use: Probe/screening compound in discovery biology or analytical reference workflows rather than a reagent for bond-forming reactions.
• Transformations: Without a disclosed structure and functional-group map, no reliable guidance can be provided regarding derivatization, protection/deprotection strategies, or cross-coupling compatibility.
• If derivatization is contemplated (general advice):
  • Obtain the exact structure and conduct a functional-group inventory to anticipate chemoselectivity challenges.
  • Assess salt form effects; conversion to a free base (if applicable) may be necessary for certain organic reactions, while the HCl salt can aid in purification/handling.
  • Validate stability under proposed reaction conditions (temperature, base/acid strength, redox environment) on a small scale and monitor by LC–MS/HPLC.

In summary, treat this item as a final bioactive entity unless the structure and synthetic intent justify its use in further chemical elaboration.

Target Specificity

No target specificity, binding data, or selectivity profile is provided for this item in the current product data.

• Antigen/target name: Not specified for this item; refer to CoA/Spec Sheet.
• Assay-validated target panel or off-targets: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity / isotype / clone (if applicable): Not applicable for a small molecule; not specified.

If your application requires a defined molecular target or selectivity matrix, please contact us for any available literature references or request additional documentation.