KMUP-1 - Moligand™ , Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor, CAS No.81996-46-5, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor
KMUP-1 - Moligand™ , Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor, CAS No.81996-46-5, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor
GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
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.
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Application Protocols
Item-specific (Product Data)
No tested applications or recommended dilutions are provided for this item.
General protocols for small-molecule probes (guidance; adjust per assay)
Preparation of DMSO stock: weigh compound quickly in a low-humidity environment; dissolve to 10–50 mM in anhydrous DMSO; aliquot into amber vials or plates to minimize freeze–thaw.
Enzyme inhibition assay (example workflow):
Prepare serial 3-fold dilutions across 10–12 points from the DMSO stock.
Maintain constant final DMSO across wells (e.g., 0.1% v/v).
Incubate enzyme with compound for an empirically determined preincubation time (e.g., 5–30 min) before initiating the reaction.
Measure activity with an appropriate readout (fluorescent, luminescent, or HPLC-based); fit to a suitable model (four-parameter logistic) to derive IC50.
Cell-based assay (example workflow):
Dilute stock into complete medium to the desired concentration range; gently mix to avoid precipitation.
Include vehicle-only and positive-control wells; monitor cell health (e.g., resazurin/ATP assays) in parallel.
For time-course studies, assess acute (≤1 h) versus longer exposures (4–24 h) to distinguish direct versus adaptive responses.
Documentation
Record lot number, exact solvent composition, and plate map; attach CoA to experimental records for traceability.
Biological Roles
Item-specific (Product Data)
No biological target or pathway information is specified for this item.
Literature/General information (for context; not a product claim)
KMUP-1 has been described in the scientific literature as a xanthine-based small molecule evaluated for modulation of cyclic nucleotide signaling pathways. Reports include activity in phosphodiesterase-related assays and downstream cAMP/cGMP pathway readouts, consistent with the xanthine chemotype’s historical utility as enzyme ligands.
The scaffold combines a heteroaromatic xanthine core with a basic side chain and a lipophilic aryl group, a motif often used to balance target affinity with cell permeability.
In cellular models, small molecules of this class are commonly examined for effects on kinase/second-messenger cascades, cytoskeletal signaling, and transcriptional responses. Specific potencies, efficacies, and selectivity are context- and assay-dependent and should be verified directly under the intended experimental conditions.
Research use note
For research use only. No clinical or diagnostic use. Users should confirm target engagement with orthogonal assays (e.g., enzymatic activity, binding, and phenotypic endpoints) and consider off-target profiling when interpreting results.
Buffer Applications
Applicability
KMUP-1 is not a buffering agent and is not used to establish or maintain pH. Therefore, classic buffer system recipes (e.g., phosphate, HEPES, Tris) are not applicable.
Practical guidance for assay buffers (general)
When preparing working solutions for biochemical or cell-based assays, select a buffer that maintains target protein stability and is compatible with the required vehicle (often ≤0.1–0.5% DMSO).
Include appropriate controls to account for vehicle effects and maintain consistent ionic strength and pH across treatment groups.
Green Alternatives
Context
This product is a bioactive small molecule used at micromolar levels rather than a bulk solvent or reagent. “Greener alternative” considerations therefore center on solvent and handling choices during preparation and assays rather than replacing the compound itself.
Greener handling strategies
Prefer aqueous buffers with minimal DMSO content compatible with solubility and assay sensitivity.
Use the smallest practical volume and concentration of DMSO stocks to reduce solvent waste; consolidate working solutions to avoid repeated freeze–thaw cycles and disposal.
Where feasible, select ethanol or buffered cyclodextrin formulations as lower-toxicity vehicles, provided solubility and assay performance are validated.
Comparison of common vehicles (general)
DMSO: highest solvency; excellent for libraries; drawback is worker exposure and aquatic toxicity—minimize final %.
Ethanol: greener profile; may not dissolve at high concentrations; watch for cellular effects above ~0.5–1% v/v.
Aqueous + solubilizer (e.g., 2-hydroxypropyl-β-cyclodextrin, Pluronic F-127): can enable low-organic systems; requires assay revalidation and attention to potential target interference.
Waste minimization
Collect DMSO-containing waste separately for appropriate disposal; rinse consumables judiciously; adopt microplate formats to decrease per-experiment solvent use.
Pharmaceutical Uses
Applicability
This product is supplied strictly for research use only and is not formulated or qualified as a pharmaceutical active or excipient.
General context (informational; not a product claim)
Xanthine-derived small molecules have been explored in discovery settings; however, any pharmaceutical development would require extensive GMP manufacturing, impurity profiling, and clinical evaluation far beyond research grade. Moligand™ materials are not intended for human or veterinary use.
Physical Properties
Item-specific (Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
Literature/General expectations for KMUP-1/xanthine derivatives (informational only; not specifications)
Physical state: typically isolated as a solid (free base or salt) depending on formulation; exact polymorph/salt form varies by supplier/lot.
Solubility profile (literature/guidance):
Organic: soluble to freely soluble in DMSO; often soluble in DMF; limited to moderate solubility in ethanol/methanol depending on salt form.
Aqueous: aqueous solubility can be enhanced by mild acidification (protonation of the tertiary amine) or by preparing a DMSO stock followed by dilution into buffer with surfactant (e.g., 0.1% w/v Pluronic F-127) to mitigate precipitation.
LogP/logD: amphiphilic, with cationic character under acidic pH due to a tertiary amine; effective logD decreases at lower pH. Specific numerical values should be determined experimentally or via trusted databases for the exact structure.
Ionization: expected to contain at least one basic nitrogen (tertiary amine) with pKa in the typical range for dialkylamines; xanthine ring nitrogens are significantly less basic.
Not provided for this item; consult the CoA/Spec Sheet for definitive values such as melting point, water content, UV cutoff, refractive index, or density.
Quality and Grades
Item-specific (Product Data)
Grade/Purity: Moligand™
What Moligand™ typically signifies (general description)
Moligand™ denotes a research-use small-molecule screening grade intended for ligand discovery, target validation, and cheminformatics/medicinal chemistry workflows. Emphasis is placed on identity confirmation and suitability for biochemical/cellular assays rather than ultra-trace impurity control for GMP use.
Typical controls (general): structure confirmation by NMR/MS and/or HRMS; chromatographic purity by HPLC/UPLC; lot-specific CoA provides the measured purity and analytical methods. Low UV background and counter-ion/salt form are selected to facilitate assay reproducibility.
Practical implications for users
For structure–activity studies, verify exact salt form and purity from the CoA to maintain consistent dosing on a molar basis.
If LC–MS quantitation or photophysical assays are planned, request UV/LC background and extinction data for the exact lot, or measure in-house.
This item is supplied strictly for research use only; not for diagnostic or therapeutic applications.
Not included in Product Data
Exact purity percentage, residual solvent levels, metal content, water content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
Reaction and Applications
Item-specific (Product Data)
Manufacturer Applications: Not specified.
Applicability for this compound type
KMUP-1 is primarily used as a bioactive research ligand in biochemical/cellular studies and is not typically employed as a synthetic reagent or solvent.
Literature/General research uses for KMUP-1 (informational; not a specification)
Employed as a small-molecule probe in enzyme and signaling studies based on the xanthine scaffold. Reported applications include evaluation in cyclic nucleotide signaling pathways (e.g., PDE-related assays) and pathway modulation studies in cell systems.
Utilized in SAR/comparator panels alongside other xanthine analogs to benchmark potency/selectivity trends.
Practical guidance
For in vitro enzyme assays: prepare serial dilutions from a DMSO stock; confirm linearity of response and absence of DMSO interference by including vehicle controls.
For cell-based assays: confirm compound tolerability at chosen vehicle percentages; pre-warm solutions to prevent precipitation; consider time-course experiments to differentiate acute versus transcriptional effects.
Analytical confirmation: verify identity/purity by LC–MS before critical studies; track potential degradation with stability-indicating methods if solutions are stored.
Reaction Conditions
Applicability
As a bioactive probe rather than a reagent, KMUP-1 does not have “reaction conditions” in the synthetic sense. The most relevant “conditions” concern preparation and handling for biochemical/cellular experiments.
General experimental handling (informational)
Stock preparation: dissolve in anhydrous DMSO to 10–50 mM; vortex and, if needed, sonicate briefly. Record exact concentration gravimetrically or by quantitative NMR when precision is required.
Working solutions: dilute into pre-warmed assay buffer with vigorous mixing to minimize precipitation; typical final DMSO in cell assays is ≤0.1–0.5% v/v. For enzymatic assays, validate that the vehicle does not affect enzyme kinetics.
Concentration ranges: screening commonly spans low-nanomolar to tens of micromolar, depending on target and expected potency. Establish curves with ≥10–12 points across at least 3–4 orders of magnitude.
Stability checks: evaluate short-term stability at 4–25°C in buffer and in DMSO by LC–MS; avoid prolonged exposure to strong light or elevated temperatures.
Adsorption: mitigate nonspecific binding by using low-bind plastics or adding 0.01–0.1% nonionic surfactant when compatible with the assay.
Safety and Handling
Item-specific (Product Data)
GHS Classification: Not specified for this item; refer to SDS.
Signal Word: Not specified for this item; refer to SDS.
H-Statements/Pictograms: Not specified for this item; refer to SDS.
Storage Conditions: Room temperature (as supplied). Protect from moisture and light as a general best practice for heteroaromatic small molecules.
General laboratory precautions (informational; defer to SDS)
Handle in a chemical fume hood. Avoid inhalation of dust or aerosols and contact with skin/eyes.
Personal protective equipment: lab coat, safety glasses, and suitable gloves (e.g., nitrile). Change gloves frequently when working with DMSO solutions which can facilitate dermal uptake.
Incompatibilities: strong oxidizers and strong acids/bases may cause degradation. For amine-containing compounds, avoid prolonged exposure to reactive acylating/alkylating agents.
First aid overview: in case of skin/eye contact, rinse with plenty of water for at least 15 minutes; if inhaled, move to fresh air; if ingested, rinse mouth. Seek medical attention in all cases and provide the SDS.
Spill/leak: absorb with inert material; avoid creating dust; clean area with appropriate solvent and dispose per institutional hazardous waste procedures.
Special risks
Solutions in DMSO/DMF can transport the compound through gloves/skin; practice stringent hygiene.
For bioactive small molecules, minimize exposure and cross-contamination; designate dedicated tools and clearly label containers.
Always consult the product-specific SDS for authoritative safety information.
Solvent Selection
Item-specific (Product Data)
No solvent recommendations provided.
Literature/General guidance for KMUP-1-like xanthine derivatives
Primary stock solvent: DMSO is commonly used to prepare concentrated stocks (e.g., 10–50 mM) due to high solvating power for amphiphilic amine-containing molecules.
Alternative solvents: DMF can be used for higher-concentration stocks; ethanol or methanol may dissolve modest amounts but can precipitate upon aqueous dilution.
Aqueous work: For working solutions, dilute DMSO stocks into assay buffer slowly with vigorous mixing; maintain final DMSO below 0.1–0.5% v/v for cell assays to minimize vehicle effects. Mild acidification (e.g., 10–20 mM HCl) or inclusion of solubilizers (0.01–0.1% Tween-80 or Pluronic F-127) can improve clarity.
Polarity/dielectric (general): DMSO (ε ≈ 47, highly polar aprotic) supports dissolution of cationic/amphiphilic compounds; ethanol (ε ≈ 25) is less capable for highly polarizable cations.
Practical tips
Filter sterilize working solutions through 0.22 μm PTFE/nylon if used in cell culture; avoid cellulose acetate for DMSO-rich solutions.
Assess precipitation visually after dilution and after temperature changes; re-optimize solvent composition if haze forms.
Storage and Reconstitution
Item-specific (Product Data)
Storage Conditions: Room temperature.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General best practices for this compound class
Solid form: store tightly capped in a desiccator or with desiccant, protected from light. If hygroscopic or light-sensitive behavior is observed, consider amber glass and inert atmosphere.
Reconstitution: prepare concentrated stocks in anhydrous DMSO. If aqueous stocks are required, adjust pH or include suitable solubilizers and confirm stability by LC–MS.
Aliquoting: distribute DMSO stock into single-use aliquots to avoid repeated freeze–thaw. Store aliquots at −20 to −80°C for long-term stability (general guidance); warm to room temperature before opening to minimize condensation.
Working solutions: use promptly; if storage is necessary, keep at 2–8°C and minimize light exposure. Discard solutions that show precipitation, color change, or degradation by analytical check.
Notes
Exact shelf life, stability, and re-test intervals are Not specified for this item; refer to CoA/Spec Sheet and the product SDS for detailed guidance.
Structure and Identity
Item-specific (Product Data)
Product Name: KMUP-1
CAS: 81996-46-5
CID: 10453764
InChIKey: 239165 (as provided)
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™
Literature/General description
KMUP-1 is reported in the literature as a xanthine-based small molecule bearing a tertiary amine side chain attached via an ethyl linker to a substituted aryl/benzyl moiety and a dimethylxanthine core. This places it within the purine/xanthine chemotype often explored as enzyme ligands.
Structural features (literature): heteroaromatic purine-like ring system (xanthine), multiple carbonyls (ureide), one basic tertiary amine (commonly within a piperazine), and a lipophilic aryl substituent for target engagement.
2D structure (literature, verbal): a fused imidazole–pyrimidinedione (xanthine) ring substituted with two N-methyl groups; from one ring nitrogen, an –CH2–CH2– tertiary amine linker terminates in an aryl(benzyl) substituent, conferring amphiphilic character.
Notes
Where exact identifiers (SMILES, formula) are needed for in silico work, consult the CoA/Spec Sheet or validate against trusted databases for this exact lot/entry.
Synthetic Utility
Applicability
KMUP-1 is a finished, bioactive small molecule rather than a generic synthetic building block, and it is not typically used as a reagent or intermediate in routine synthesis.
General chemistry context (informational)
Molecules of this class possess functional groups (xanthine core, tertiary amine side chains, aryl substituents) that, in principle, can undergo derivatization (e.g., N-alkylation on ring nitrogens, acylation/alkylation on amine, cross-coupling on aryl if suitably functionalized). Such modifications are typically performed during medicinal chemistry lead optimization rather than using the final probe compound as a starting material.
Practical note
If analog generation is desired, it is more efficient to begin from appropriate xanthine precursors or late-stage intermediates rather than modifying KMUP-1 directly, to avoid degradation or loss of regiochemical control on the purine-like core.
Target Specificity
Item-specific (Product Data)
No target, selectivity, or binding data are provided for this product.
Literature (context only; verify for your system)
KMUP-1 has been reported in the literature as engaging components of cyclic nucleotide pathways, including phosphodiesterase family enzymes. Reported specificity and potency vary by isoform, assay format, and biological system. Users should determine apparent IC50/EC50 values de novo under their own conditions and confirm selectivity across relevant isoenzymes.
Best practices
Use orthogonal readouts (biochemical activity, binding, and phenotypic assays) to confirm on-target effects.
Include counterscreens against close homologs to quantify selectivity windows and assess off-target liabilities.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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