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
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.
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
Peso molecular
473.000 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
7
Exact Mass
472.199 Da
Monoisotopic Mass
472.199 Da
Topological Polar Surface Area
103.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
660.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Calculadoras de soluciones
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Application Protocols
Item-specific validated applications and dilutions:
Not specified for this item.
General example protocol (small-molecule screening; adapt as needed):
Prepare a 10 mM DMSO stock: Accurately weigh compound (calculate from MW once known), dissolve in anhydrous DMSO, vortex/sonicate briefly.
Verify identity and purity by LC–MS (and HPLC-UV). Record retention time and purity prior to screening.
Create a serial dilution (1:3 or 1:2) in DMSO to generate a 10-point curve. Keep DMSO constant in assay wells (e.g., 0.5% v/v).
Dispense to assay plates using an acoustic dispenser or pin tool. Seal plates to minimize evaporation. Include vehicle controls.
Incubate per assay requirements; collect readout. Monitor for autofluorescence or quenching by running dye-only controls when using optical assays.
Post-assay, recheck a subset of wells by LC–MS to confirm stability (no decomposition or adducts).
Analyze data with a 4-parameter logistic model; flag shallow/steep Hill slopes and poor fits for follow-up.
Note: This is general guidance for research use only; optimize steps for your specific assay format.
Biological Roles
Item-specific biological function/target:
Not specified for this item; no target or mode-of-action information is provided in the listing. For research use only.
General considerations for small-molecule library members:
Unknown MOA: Compounds without annotated targets should be profiled using unbiased approaches (transcriptomics, proteomics, chemoproteomics) and orthogonal validation.
ADME-relevant properties: Once the structure is known, compute cLogP, TPSA, HBD/HBA, and pKa to anticipate permeability and ionization state in biological media. Evaluate stability in PBS, cell culture media, and microsomes if pertinent to your research (non-clinical).
Interference risks: Assess aggregation (counteracted by 0.01–0.1% nonionic detergents), redox cycling, metal chelation, and fluorescence overlap with assay readouts.
Cytotoxicity baseline: Include general cytotoxicity counterscreens (e.g., resazurin, CellTiter-Glo) to set upper bounds for assay concentrations and to flag nonspecific effects.
Note: No claims are made regarding biological activity or therapeutic utility. Any biological role must be established experimentally by the user.
Buffer Applications
LBP-1 is not a buffering reagent. However, it is commonly delivered into biological assays using buffered systems.
Practical guidance (general, not item-specific):
Common buffers: HEPES (pH 7.2–7.6), phosphate (pH 6.8–7.4), Tris (pH 7.4–8.0). Select based on assay compatibility (e.g., avoid phosphate if metal-dependent enzymes are studied due to chelation/precipitation risks).
DMSO carryover: Keep final DMSO ≤0.5–1% v/v to minimize effects on enzymes and cells. Include DMSO-matched vehicle controls.
Detergents: For compounds prone to colloidal aggregation, include 0.01–0.05% Tween-20 or Triton X-100 if compatible with the readout.
Protein binding: Add 0.1–0.5% BSA where nonspecific binding to plastics is suspected; validate using recovery experiments.
pH stability: If the compound is ionizable (unknown here), maintain buffer pH at least ±1 unit away from its pKa to control protonation state; otherwise, empirically optimize.
Recipes (example):
HEPES 50 mM, NaCl 150 mM, pH 7.4; optional 0.01% Tween-20; filter-sterilize (0.22 µm). Prepare fresh or store at 2–8 °C.
Green Alternatives
Because LBP-1 is used primarily as a screening compound rather than a reaction solvent or bulk reagent, green chemistry considerations focus on handling and formulation choices.
General greener choices (not item-specific):
Stock solvents: Prefer ethanol or water-based cosolvents when feasible over DMF/NMP. If DMSO is required, minimize volumes and plate waste.
Assay buffers: Utilize HEPES or phosphate buffers prepared with purified water; avoid excessive organic cosolvent content.
Workup and cleaning: Replace chlorinated solvents for glassware rinsing with ethanol/IPA where effective.
Assay interference: Both can affect sensitive systems at higher %; validate ≤1% v/v.
DMF/NMP vs Acetonitrile/Ethanol:
DMF/NMP are reproductive toxins; avoid unless necessary. Acetonitrile and ethanol present lower chronic hazards but require ventilation and flammability controls.
Operational tips:
Use miniaturized assays (384/1536-well) to reduce solvent use and waste.
Implement sealed plates to limit evaporative losses and VOC emissions.
Plan consolidated waste streams for DMSO/organic mixtures to enable responsible disposal per institutional guidelines.
Pharmaceutical Uses
Item-specific pharmacopeial status or excipient role:
Not specified for this item; LBP-1 is supplied strictly for research use only.
General context (non-clinical):
Discovery stage: Small-molecule library members like LBP-1 may serve as chemical starting points in hit identification and SAR exploration. Any movement toward development requires extensive profiling (selectivity, off-targets, DMPK, safety) under appropriate governance.
Formulation (preclinical research only): For in vivo exploratory studies (if undertaken by qualified facilities), typical vehicles include Captisol, PEG400, or acid/base-adjusted aqueous cosolvents; verify solubility, stability, and tolerability. No recommendations are made here for clinical use.
Regulatory: No USP/EP monograph or excipient designation is claimed. Impurity profiles, residual solvents, and elemental impurities must be established de novo if progressing research use.
Disclaimer: No therapeutic claims are made. This product is not a drug, API, or excipient and is not intended for human or veterinary use.
Physical Properties
Item-specific properties:
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point / Boiling point / Density / Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Literature/computed guidance (general, not item-specific):
For small-molecule library members of unknown structure at point of use, establish a solubility hierarchy:
Start with DMSO (up to 100 mM stocks commonly feasible), then test DMF, ethanol, acetonitrile, and buffered aqueous cosolvent systems.
If crystallinity suggests high lattice energy, apply gentle warming (≤40–50 °C) and sonication; avoid prolonged heating that may induce degradation.
Determine mp by DSC or capillary methods to assess purity/polymorphism. If oil, report Tg or viscosity qualitatively.
Measure aqueous solubility across pH 2–10 (Britton–Robinson buffer) and construct a pH–solubility profile; estimate pKa(s) via UV–pH titration or potentiometric methods.
Record stability under light, oxygen, and moisture by LC–UV/MS time-course (typical assay: 1–7 days at 25 °C) and note any hydrate/solvate formation.
Note: Use these practices to populate the item’s physical property section in lab notebooks once the CoA data are in hand.
Quality and Grades
Item-specific quality information:
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grades (general guidance for small-molecule library compounds):
Screening grade (typical industry practice, not item-specific): Often ≥95% purity by HPLC/UPLC-UV. Residual solvents and water content are measured but acceptance limits vary by program.
Analytical data package: A robust set includes 1H NMR, LC–MS (or HRMS), HPLC chromatogram with purity %, and sometimes 13C NMR. Enantiopurity is documented for chiral entities.
Stabilizers: If present (e.g., acid scavengers, antioxidants), they must be declared on the CoA; absence of disclosure here means stabilizers are not specified.
Best practices for this item:
Request the current CoA for batch-specific purity, assay method (e.g., HPLC conditions and wavelength), and residual solvent profile.
Verify identity upon receipt by orthogonal methods (LC–MS + NMR) when the compound is destined for critical screening funnels.
If LC–UV purity is reported at one wavelength, consider a PDA scan to detect co-eluting UV-silent or low-absorbing impurities.
Document salt form/stoichiometry (free base/acid vs. salt) as it impacts mass dosing and solubility.
Reaction and Applications
Item-specific application notes from catalog:
Manufacturer Applications: Not specified in the listing; this product is categorized under small molecules and compound libraries.
Relevance for LBP-1 (general, non-clinical research use):
Primary use-case: Chemical biology and discovery screening as a discrete small-molecule entity. Typical deployments include target-based biochemical assays, cell-based phenotypic screens, and binding assays (SPR, DSF, MST) once solubility is established.
Assay development: Establish DMSO stock (e.g., 10 mM), confirm integrity by LC–MS before and after assay, and evaluate aggregation risk (e.g., detergent controls, dynamic light scattering).
Counterscreens: Include redox activity (Amplex Red), PAINS/interference filters (informatics), and autofluorescence scans if using optical readouts.
Orthogonal confirmation: Utilize NMR binding, thermal shift, or cellular target engagement (CETSA/BRET) where applicable.
Note on synthetic chemistry applications:
LBP-1 is supplied as a finished library compound; it is not primarily supplied as a reagent or building block. If derivatization is desired, first confirm the structure and functional group tolerance, then plan protection strategies and compatibility with coupling conditions.
Reaction Conditions
Item-specific reaction condition recommendations:
Not applicable; this product is offered as a screening compound, and no structural/reactivity information is provided.
General guidance if derivatization is undertaken post-structure confirmation (not item-specific):
Couplings: For aryl halides, use Pd-catalyzed Suzuki–Miyaura (aqueous-organic, 40–80 °C) or Buchwald–Hartwig amination (Pd, strong base, 60–110 °C). For carboxylic acids, employ amide couplings (HATU/EDC; DIPEA; DMF/MeCN).
Heteroatom precautions: Avoid strong base in presence of labile sulfonyls/esters; check for β-elimination liabilities.
Solvent systems: Use greener options where possible (2-MeTHF, EtOH, water-organic mixtures). Validate solubility and stability.
Analytical control: LC–MS monitoring; confirm mass balance and identify side products. Evaluate epimerization risk for stereocenters.
Typical timelines: Small-scale SAR transformations often reach completion within 0.5–16 h depending on electrophile/nucleophile pair and catalyst system.
These are general literature practices and must be adapted once LBP-1’s functional groups are known.
Safety and Handling
Item-specific safety data:
GHS classification / Pictograms / Signal word / H-statements: Not specified for this item; refer to SDS.
General laboratory precautions (always defer to SDS):
PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dusts/vapors/aerosols.
Hygiene: Avoid contact with skin and eyes. Wash thoroughly after handling. Do not eat, drink, or smoke in the lab.
Incompatibilities: Until structural data are confirmed, avoid strong oxidizers and strong acids/bases. Segregate from reactive metals and peroxides. Store dry, tightly closed.
First aid (overview):
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin: Wash with soap and water; remove contaminated clothing.
Eyes: Rinse cautiously with water for several minutes; remove contact lenses if present and easy.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Spill response: Contain with inert absorbent, collect for disposal as hazardous chemical waste. Prevent release to drains.
Fire safety: Use CO2, dry chemical, or foam. Combustion may produce CO/CO2 and unknown irritants; firefighters should wear SCBA.
Note: In absence of hazard classification, treat as potentially harmful. Obtain and review the SDS corresponding to CAS 1050478-18-6 prior to first use.
Solvent Selection
Item-specific solvent data:
Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule screening compounds with unknown/variable polarity:
Primary stock solvent: DMSO is the default due to broad solvating power and assay compatibility at low final % (≤0.5–1% v/v).
Secondary options: DMF, NMP (with care due to toxicity), acetonitrile, ethanol/IPA. For hydrophilic molecules, water or buffer with minimal base/acid to enhance ionization.
Aqueous delivery: Use cosolvent systems (e.g., 5–10% DMSO in buffer) or add cyclodextrins/surfactants (Tween-20, Pluronic F-127) when biologically compatible.
pH adjustment: If ionizable, dissolve in a small volume of acid/base (e.g., 0.1 N HCl/NaOH), then back-dilute into buffer. Verify stability at the working pH.
Small comparison (general):
DMSO: highest solvency; good freeze–thaw stability; may interfere with some enzymes >1%.
Acetonitrile: low viscosity; volatile; better for LC injections and short-term storage.
Ethanol: greener; miscible with water; may affect protein stability at ≥2–5%.
Tips:
Filter 0.2 µm if particulate persists. Record final solvent composition in screening plates. Minimize water uptake by handling DMSO stocks under dry conditions.
Storage and Reconstitution
Item-specific storage/shipping:
Storage Conditions: Room temperature (as provided). Protect from moisture; store tightly closed in a desiccated environment if possible.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for reconstitution (not item-specific):
Solvent choice: Start with anhydrous DMSO for concentrated stocks (e.g., 10–50 mM). If water-soluble, prepare buffered aqueous stocks (filter-sterilize, 0.22 µm) and use promptly.
Procedure: Allow vial to reach room temperature before opening to avoid condensation. Weigh quickly, re-cap immediately. Dissolve with minimal solvent, then bring to final volume.
Aliquoting: Prepare single-use aliquots to avoid freeze–thaw cycles. For DMSO stocks, store at –20 °C or 2–8 °C in tightly sealed containers; check for precipitation upon cooling and re-warm to redissolve.
Stability checks: Periodically verify by LC–MS/HPLC for degradation. Record any color change, gas evolution, or precipitate.
Research Use Note: For research use only. Not for human or veterinary use.
Structure and Identity
Concise overview of identifiers and structural information available for this screening compound.
Item-specific (from Product Data):
Product Name: LBP-1 (SKU: L669781)
CAS: 1050478-18-6
PubChem CID: 25006676
InChIKey: 8191 (as provided; abbreviated; refer to CoA/Spec Sheet for full key)
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):
The precise 2D/3D structure has not been provided in this listing. For structural confirmation, consult the CoA/SDS or query the provided CAS/CID in curated databases. If in-house confirmation is required, use 1H/13C NMR, HRMS, and, where applicable, 2D NMR (HSQC/HMBC) and IR to annotate functional groups.
If chirality is present (unknown from current data), determine enantiopurity via chiral HPLC or optical rotation. Document tautomeric/ionization states for aqueous assays.
How to describe (general):
Provide functional group inventory (e.g., heteroatoms, aromatic systems, HBD/HBA counts) and compute descriptors (cLogP, TPSA) to inform solubility and permeability modeling once the structure is known.
Synthetic Utility
Item-specific synthetic roles:
Not specified for this item; structure and functional groups are not provided in the listing.
General considerations:
If LBP-1 is to be used beyond screening (e.g., as a lead for derivatization), first confirm structure/identity (NMR, HRMS) and assess functional handles (amines, acids, halides, heterocycles) for tractable transformations.
Common modifications in hit-to-lead campaigns include:
Vector exploration via alkyl/aryl substitutions or linker extensions.
Polarity tuning (introduce heteroatoms or quaternize amines) to adjust solubility/permeability.
If salt form is present, free-base/acid conversion may be necessary prior to coupling reactions. Monitor for polymorphism and solvate exchange.
Protecting-group strategies should be chosen based on the most labile moiety, with orthogonality to planned cross-couplings or condensations.
Note: Without structural disclosure, no specific named reactions can be recommended for this item. Treat LBP-1 primarily as a research screening compound.
Target Specificity
Item-specific information:
No target, selectivity profile, or binding data are provided for LBP-1 in this listing.
General recommendations for determining specificity (research use only):
Primary assays: Biochemical enzyme or receptor assays with appropriate positive/negative controls and DMSO-matched vehicles.
Selectivity panels: Expand to close homologs/isoforms; include counterscreens to detect assay interference (fluorescence, redox, aggregation).
Orthogonal biophysics: SPR, ITC, DSF, MST, or NMR to corroborate binding and estimate KD independent of functional readouts.
Cellular confirmation: CETSA/TPP for thermal stabilization, target engagement assays, or reporter-based systems with genetic perturbation controls.
Off-target risk: Use in silico alerts (PAINS, REOS), and empirical panels (e.g., kinome scans, ion channel panels) as relevant to the research context.
Conclusion: Target specificity for LBP-1 is not specified; researchers should establish it experimentally.
Preguntas frecuentes
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 1050478-18-6, the molecular formula is C23H29ClN6O3, and the molecular weight is 473 g/mol. InChIKey AKWUNZFZIXEOPV-UHFFFAOYSA-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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