NVP-SAA164 - Moligand™ , Antagonist of B 1 receptor, CAS No.N612442, Antagonist of B 1 receptor

CAS: N612442 Cat. No.: N612442 PubChem CID: 9831083

GRADE & PURITY Moligand™

Synonyms

NVP SAA164

Storage

Room temperature

Specifications

Synonyme

NVP SAA164

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of B 1 receptor

Namen und Kennungen

Kanonisches Lächeln

CN1CCN(CC1)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(=O)N1CCOCC1)NCC(c1ccccc1)c1ccccc1

IUPAC Name

[1-[4-[2,2-di(phenyl)ethylamino]-3-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

InChIKey

VODUCDWVPSEMSZ-UHFFFAOYSA-N

INCHI

1S/C36H45N5O5S/c1-38-18-20-39(21-19-38)35(42)30-14-16-41(17-15-30)47(44,45)31-12-13-34(32(26-31)36(43)40-22-24-46-25-23-40)37-27-33(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,26,30,33,37H,14-25,27H2,1H3

Isomere SMILES

CN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)NCC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N6CCOCC6

PubChem CID

9831083

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aminobenzenesulfonamides 2-aminobenzamides Anthranilamides Benzenesulfonyl compounds Morpholine carboxylic acids and derivatives Piperidinecarboxamides Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines N-methylpiperazines Secondary alkylarylamines Organosulfonamides Sulfonyls Tertiary carboxylic acid amides Vinylogous amides Amino acids and derivatives Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Aminobenzenesulfonamide - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - Benzenesulfonamide - 2-aminobenzamide - Benzenesulfonyl group - Benzamide - Benzoic acid or derivatives - Piperidinecarboxamide - Morpholine-4-carboxylic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - N-methylpiperazine - Aralkylamine - N-alkylpiperazine - Secondary aliphatic/aromatic amine - Piperidine - Morpholine - Oxazinane - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Vinylogous amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Secondary amine - Oxacycle - Ether - Azacycle - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Amine - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

BDKRB1 Tchem B1 bradykinin receptor (3 Activities)

Discover Target: BDKRB1

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

Zugehörige Ziele (nicht menschlich)

Bdkrb1 Bradykinin B1 receptor (77 Activities)

Discover Target: Bdkrb1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 659.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 659.314 Da
• Monoisotopic Mass: 659.314 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1100.000
• 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

Application Protocols

No vendor-tested protocols are provided in the Product Data. The following are general, non-item-specific guidelines for deploying small-molecule screening ligands in research assays.

• Stock preparation:
  • Weigh under dry conditions; prepare 10–50 mM stocks in anhydrous DMSO. Vortex/sonicate; warm gently (≤40 °C) if needed. Record concentration gravimetrically.
• Biochemical enzyme assay:
  • Maintain constant final DMSO (e.g., 0.1–1% v/v). Include positive/negative controls. Use serial dilutions (e.g., 10-point, 3-fold) for IC50 estimation. Pre-incubate 10–30 min if slow-binding suspected.
• Cellular assay:
  • Verify medium compatibility; limit DMSO to ≤0.1–0.5% where possible. Monitor cytotoxicity separately to distinguish on-target effects. Consider permeability/efflux controls.
• Analytical QA:
  • Check immediate and 24–48 h stability in assay buffer by LC–MS/HPLC. Assess light sensitivity.
• Data quality controls:
  • Counterscreen for assay interference (fluorescence quenching, redox chemistry). Evaluate aggregation via detergent sensitivity or DLS, if relevant.

Any lot-specific recommendations (e.g., reconstitution vehicle, tested concentration ranges): Not specified for this item; refer to CoA/Spec Sheet.

Biological Roles

Specific biological targets or pathways for NVP-SAA164 are not provided in the Product Data. The PubChem CID (9831083) can be used to retrieve literature references for mechanistic insight if required.

General considerations for small-molecule tool compounds in discovery research:

• Potential roles include enzyme modulation, receptor/ion channel interaction, or pathway perturbation depending on structure and substituents (literature/general).
• Assess for PAINS or assay interference motifs prior to mechanistic claims; use orthogonal target engagement methods (thermal shift, CETSA, SPR/MST) for confirmation.
• Evaluate cellular permeability and efflux liability (e.g., P-gp) using standard transporter panels if cell-based profiling is intended (general guidance).
• Determine metabolic stability and reactive metabolite risk using microsomal incubation and glutathione trapping LC–MS methods (general).
• For chemoproteomics or target deconvolution, consider synthesizing photoaffinity or clickable analogs once the active scaffold is validated (general strategy).

No medical or clinical claims are made. All uses are restricted to laboratory research. For definitive biological role information, consult the CoA and primary literature associated with PubChem CID 9831083.

Buffer Applications

This product is a small-molecule screening ligand and is not itself a buffering agent. Therefore, classical buffer system guidance (pKa-driven buffer capacity, recipe tables) does not apply.

Practical notes for buffer use with small molecules (general):

• Prepare concentrated DMSO stocks and dilute into assay buffers with vigorous mixing to avoid precipitation.
• Maintain consistent final DMSO percentage across wells/conditions to prevent solvent-related artifacts.
• If the compound is ionizable, select buffer pH to favor solubility and stability while remaining within assay-compatible ranges (often pH 6.5–7.5 for biochemical; 7.2–7.4 for cellular assays, general guidance).
• Include low-level nonionic surfactant (e.g., 0.01–0.05% Tween 20) if aggregation is suspected and compatible with the assay.

Item-specific pKa and buffer compatibility: Not specified for this item; refer to CoA/Spec Sheet and confirm experimentally.

Green Alternatives

As a small-molecule screening ligand, the compound itself is not typically replaceable by a "greener" alternative without altering biological SAR. However, greener choices can be made for the solvents and workflows used during handling and assay preparation.

Greener practice recommendations (general):

• Prefer water and aqueous buffers where possible for dilutions; minimize DMSO final concentration while maintaining solubility.
• If organic cosolvent is required, consider ethanol or 2‑propanol in small fractions, recognizing assay constraints and solubility tradeoffs.
• For synthetic resupply or purification (if undertaken in-house): consider 2‑MeTHF or cyclopentyl methyl ether (CPME) over traditional ethers like THF when moisture sensitivity allows (general literature guidance).
• Employ miniaturized assays and plate formats to reduce solvent consumption.
• Use room-temperature incubations where compatible to reduce energy burden.

Illustrative comparison (literature/general; not item-specific):

• DMSO vs EtOH for stock/dilution:
  • DMSO: superior solvency; potentially higher environmental burden; commonly required to reach high stock concentrations.
  • EtOH: greener, but may limit achievable stock concentration and can perturb some assays at low percentages.

Item-specific environmental metrics (biodegradability, E-factor impact, etc.): Not specified for this item; consult institutional green chemistry frameworks.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this product. NVP-SAA164 is offered for research use only and is typically employed as a discovery tool compound in non-clinical settings.

Context for professional users (general):

• Can be used as a reference comparator in in vitro screens, ADME panels, or mechanistic studies once identity/purity are verified.
• Not qualified as an API, clinical candidate, or GMP material. No clinical use is implied or permitted.
• If used as an analytical reference in regulated workflows, perform fit-for-purpose qualification (purity, identity, stability, and, if applicable, assay traceability to internal standards).

Regulatory/standards notes:

• No USP/Ph.Eur/JPE monograph known from the provided data.
• Packaging/labeling should indicate research-use status; ensure compliance with institutional and jurisdictional rules for handling and disposal of research chemicals.

Any therapeutic claims or clinical formulation details are out of scope and are not provided.

Physical Properties

Item-specific physicochemical parameters are not provided in the 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.
• Molecular formula: 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 applicable/rarely specified for solid, thermally labile screening molecules; Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; consult computational prediction (literature/computed) once the structure is confirmed.
• Solubility:
  • DMSO: Frequently used for small-molecule screening stocks (literature, general); actual solubility Not specified for this item; verify experimentally.
  • Aqueous buffers: Depends on ionizable functionality and salt form (literature, general); Not specified for this item.
• UV-Vis properties (ε, cutoff): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable for solids; Not specified for this item.

Practical guidance (general):

• Begin with 10–50 mM stock solutions in anhydrous DMSO, sonicate/warm gently (≤40 °C) if needed.
• Filter 0.22 µm if particulate persists; avoid prolonged heating to prevent degradation of labile motifs.
• Record actual achieved concentration by weight-in and volume-out; confirm by LC/UV if assay-critical.

Quality and Grades

• Grade/Purity: Moligand™
  • Moligand™ indicates suitability as a screening/assay ligand or small-molecule tool compound for discovery research. It emphasizes identity confirmation and suitability for assay deployment rather than chromatographic solvent grades.
  • Typical expectations (general, not item-specific specs): LC–MS/HRMS identity confirmation, acceptable purity for screening campaigns, and documentation enabling stock solution preparation. Exact purity threshold, residual solvent limits, water content, and metal/peroxide/UV specifications are Not specified for this item; refer to CoA/Spec Sheet.

What this means for use:

• Designed for hit finding, profiling, and SAR experiments where milligram-to-gram quantities are used.
• Batches are intended to be compatible with HTS/HCS workflows once dissolved (commonly in DMSO). Verify solubility and stability under your assay conditions.

Recommendations to end users:

• Request and review the CoA for: purity method and result, identity data (NMR/LC–MS), counter-ion/salt form, water/volatiles, and any stabilizers if present. Stabilizer information: Not specified for this item; refer to CoA/Spec Sheet.
• For regulated or quantitative work (e.g., bioanalytical reference standardization), perform in-house qualification: orthogonal purity assay (qNMR or HPLC-UV), confirmation of salt/solvate content, and verification of extinction coefficient if UV-based quantitation will be used.

Reaction and Applications

This product is positioned as a screening/assay ligand (Moligand™) rather than a synthetic reagent. Consequently, classical synthetic reaction applications (e.g., as a catalyst, base, or solvent) are not the primary use case.

Appropriate applications (discovery research; general guidance):

• Target engagement studies in biochemical or biophysical assays (e.g., enzyme inhibition assays, thermal shift, SPR/MST) once identity and purity are confirmed.
• Cellular phenotypic screens where solubility, permeability, and cytotoxicity windows are evaluated. Ensure DMSO carryover is controlled.
• SAR exploration: use as a reference comparator within a chemotype family; confirm exact structure (from PubChem CID 9831083 or CoA) to contextualize SAR trends.
• Orthogonal confirmation: replicate activity across assay formats to rule out assay interference (fluorescence quenching, redox cycling, PAINS motifs—general caution).

Good practices:

• Verify chemical stability under assay conditions (buffer pH, temperature, light). Employ LC–MS time-course to detect degradation.
• Control for aggregation by including low nonionic surfactant or using detergent-sensitive counterscreens.
• Assess potential reactivity artifacts (e.g., thiol reactivity, chelation) with targeted counterscreens if the structure contains such motifs (determine from CoA/structure review).

Classical synthetic reaction notes: Not typically applicable for this item; if used as a building block, standard cross-coupling or amide-bond conditions may apply depending on its functional groups (consult structure from CoA).

Reaction Conditions

Classical named-reaction conditions are not directly applicable because this product is intended as a screening ligand rather than a reagent. If users derivatize the molecule for probe synthesis, conditions must be chosen based on its actual functional groups (from CoA/structure).

General condition guidance for common modifications (literature/general):

• Amide coupling (if –COOH/–NH2 present): HATU or EDCI/HOBt alternatives in DMF/DCM; 0–25 °C; 1–16 h; base (DIPEA). Monitor to avoid epimerization if stereocenters exist.
• Suzuki/Miyaura cross-coupling (if Ar–B(OH)2/Ar–X present): Pd(PPh3)4 or Pd(dppf)Cl2; base (K2CO3, Cs2CO3) in dioxane/H2O or MeOH/H2O; 50–90 °C.
• Click ligation (if azide/alkyne introduced): CuSO4/sodium ascorbate or Cu(I) sources in t‑BuOH/H2O; RT–40 °C.
• Carbamate/urethane formation (if alcohol/amine present): CDI or chloroformates; 0–25 °C.

These are illustrative only. Exact stoichiometry, temperature, and yields are scaffold- and substituent-dependent. Perform small-scale scouting and analytical monitoring (LC–MS, HPLC) to confirm compatibility and minimize degradation. Item-specific reaction data are Not specified for this item; refer to CoA/Spec Sheet.

Safety and Handling

Safety information is incomplete in the Product Data. Treat as a research-use small molecule of unknown hazard profile.

• GHS classification, pictograms, signal word, H-statements: Not specified for this item; refer to SDS.
• Research Use: For research use only (per Product Data). Not for human or animal administration.
• Recommended PPE (general laboratory best practice):
  • Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile).
  • Use in a chemical fume hood to avoid inhalation of dust/aerosols.
• Handling considerations (general):
  • Avoid generation of dust. Use antistatic measures when weighing finely powdered organics.
  • Minimize exposure to moisture, strong oxidants/reductants, and light until stability is known.
• Incompatibilities (general): Unknown; as precaution, segregate from strong oxidizers, strong acids/bases, and reactive metals until specific data are available.
• First-aid overview (consult SDS for authoritative guidance):
  • Inhalation: Move to fresh air, seek medical advice if symptoms occur.
  • Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Spill/accidental release (general): Avoid dust formation; collect with inert absorbent; dispose per institutional and local regulations.
• Fire fighting (general): Many organics are combustible; use CO2, dry chemical, or foam; firefighters wear SCBA.

Always consult the current SDS packaged with the lot for definitive hazard and response information.

Solvent Selection

Given the absence of item-specific solubility data, select solvents following best practices for small-molecule screening compounds.

• Primary stock solvent (general): Anhydrous DMSO is typically preferred due to broad solvency, low volatility, and HTS compatibility.
• Secondary solvents (as needed, literature/general):
  • Polar aprotics: DMF, NMP for challenging chemotypes; ensure compatibility with downstream assays.
  • Protic co-solvents: MeOH, EtOH, i‑PrOH in small percentages to aid aqueous dilution.
  • Aqueous buffers: Add DMSO stock into buffer with vigorous mixing to avoid precipitation; include surfactant (e.g., 0.01–0.05% Tween 20) if compatible.
• Miscibility/compatibility notes (general):
  • Watch for aggregation/precipitation near the compound’s kinetic solubility limit; verify by light scattering or post-dilution filtration.
  • For ionizable compounds, adjust pH to favor the soluble ionic state (if basic, use mildly acidic buffer; if acidic, use mildly basic buffer), within assay constraints.
• Practical decision tree:
  1. Attempt 10–50 mM in DMSO at ambient temperature; sonicate if needed.
  2. If insoluble, gently warm (≤40 °C) and/or try 1:1 DMSO:DMF.
  3. For aqueous media, keep final DMSO ≤0.1–1% v/v for cells/enzymes as required by the assay.

Item-specific solubility, dielectric constant, and partitioning data: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

• Storage conditions (as provided): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution:
  • Recommended solvent (general): Anhydrous DMSO for primary stocks (10–50 mM typical for screening). Adjust based on actual solubility once known.
  • Technique: Weigh quickly, minimize atmospheric moisture exposure. Vortex/sonicate; warm gently (≤40 °C) if necessary. Filter 0.22 µm if particulates remain and the compound is not adsorbed.
• Aliquoting and freeze–thaw:
  • Prepare single-use aliquots to avoid repeated freeze–thaw of DMSO stocks. Store aliquots at 2–8 °C or −20 °C depending on stability (item-specific data Not specified; verify experimentally). Thaw at ambient temperature and mix thoroughly.
• Light/moisture sensitivity: Not specified for this item; as precaution, protect from light and humidity until stability is known.
• Stability/shelf life: Not specified for this item; refer to CoA/Spec Sheet and confirm by periodic LC–MS/HPLC.

Always defer to the CoA and SDS accompanying your lot for definitive instructions and stability information.

Structure and Identity

This listing corresponds to a small-molecule library member offered under the Moligand™ grade. Item-specific structural identifiers are not available in the provided Product Data.

• Product name: NVP-SAA164 (screening compound; Novartis NVP-series naming convention)
• CAS: Not specified for this item; refer to CoA/Spec Sheet.
• PubChem CID: 9831083 (identifier provided; use to retrieve full structure from literature/databases)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Note: the string “384064” in Product Data is not a standard InChIKey format.)
• 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 for users pulling structure from CID or CoA):

• Inspect for heteroaromatic cores, amide/urea/carbamate linkages, or halo‑aryl motifs common in NVP-series tool compounds (literature, general).
• Verify stereochemistry (chiral centers/atropisomerism) and ionizable groups that impact solubility and assay setup (general practice).
• Recommended actions:
  • Cross-check PubChem CID 9831083 for a canonical SMILES and 2D depiction.
  • Confirm exact identity and salt/solvate state from the CoA prior to use in quantitative assays.

2D description (general placeholder until CoA review):

• Without the exact structure, a precise 2D description cannot be provided. Retrieve the 2D diagram from PubChem or the item CoA to document ring systems, functionalities, and substitution patterns prior to method development.

Synthetic Utility

This item is sold as a finished screening ligand rather than a general-purpose synthetic reagent or building block. Synthetic transformations using this exact molecule are typically limited to derivatization for probe development.

General possibilities (contingent on functional groups; consult structure from CoA/PubChem):

• Biotinylation/azidation/alkyne installation for pull-downs or click chemistry, enabling target ID and chemoproteomics.
• Photoaffinity probe derivatization (e.g., aryl azide or diazirine) if tolerated by the scaffold.
• Prodrug/solubilizing pro-moieties to enhance permeability or solubility for cellular assays (e.g., phosphate esters for phenols; carbamates for amines), strictly for research tools.
• Salt screening (if ionizable) to improve handling and aqueous compatibility.

If one intends to use the scaffold as a starting material in synthesis, inspect the structure for functional handles (halides for cross-coupling, amines/acids for amide formation, nitriles for reductions, etc.) and select conditions accordingly. Item-specific reactive functional groups and protecting-group strategies are Not specified for this item; refer to CoA/structure.

Target Specificity

Target information is not provided in the Product Data for NVP-SAA164.

• Antigen/target, epitope, species reactivity, clone/isotype (for biologics): Not applicable to this small-molecule product.
• Small-molecule target class (if any): Not specified for this item; consult primary literature associated with PubChem CID 9831083 and the item CoA.

Users should perform or consult: biochemical profiling, selectivity panels, and orthogonal binding assays to establish target specificity in their experimental context. No claims of specificity are made by the supplier.