FLX475 - Moligand™ , Antagonist of CCR4, CAS No.F610361, Antagonist of CCR4

CAS: F610361 Cat. No.: F610361 PubChem CID: 134210715

GRADE & PURITY Moligand™

Synonyms

2174938-78-2 | example 43 [WO2018022992A1] | Tivumecirnon | EX-A6867 | 1-Piperidineethanol, 3-(1-(1-((1R)-1-(2,4-dichlorophenyl)ethyl)-3-(trifluoromethyl)-1H-pyrazolo(3,4-b)pyrazin-6-yl)-3-azetidinyl)-, (3R)- | GTPL12153 | UNII-R1T69T65FJ | HY-148494 | AK

Storage

Room temperature

Specifications

Synonyme

2174938-78-2 | example 43 [WO2018022992A1] | Tivumecirnon | EX-A6867 | 1-Piperidineethanol, 3-(1-(1-((1R)-1-(2,4-dichlorophenyl)ethyl)-3-(trifluoromethyl)-1H-pyrazolo(3,4-b)pyrazin-6-yl)-3-azetidinyl)-, (3R)- | GTPL12153 | UNII-R1T69T65FJ | HY-148494 | AK

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of CCR4

Namen und Kennungen

Kanonisches Lächeln

C[C@H](c1c(cc(cc1)Cl)Cl)n1c2nc(cnc2c(n1)C(F)(F)F)N1CC(C1)[C@H]1CCCN(C1)CCO

IUPAC Name

2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

InChIKey

AKSVALRPYDVQBS-CABCVRRESA-N

INCHI

1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1

Isomere SMILES

C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO

PubChem CID

134210715

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Amines
        • Ebene5 Tertiary amines
          • Ebene6 Tertiary alkylarylamines
            • Ebene7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Chlorobenzenes Aminopyrazines Piperidines Imidolactams Secondary ketimines Pyrazolines Heteroaromatic compounds Azoles Trialkylamines Azetidines 1,2-aminoalcohols Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alcohols and polyols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dialkylarylamine - Halobenzene - Chlorobenzene - Aminopyrazine - Imidolactam - Benzenoid - Pyrazine - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Pyrazoline - Azole - Tertiary aliphatic amine - Ketimine - Azetidine - 1,2-aminoalcohol - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Amidine - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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)

CCR4 Tclin C-C chemokine receptor type 4 (0 Activities)

Discover Target: CCR4

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

Application Protocols

No tested applications or recommended dilutions are provided in the Product Data for this item.

Per catalog policy for this section: Only item-specific, validated protocols would be listed. In their absence, please refer to:

• Your internal SOPs for compound handling in biochemical or cell-based assays.
• The sections on Solvent Selection and Safety & Handling for general preparation and safety guidance.

If you require Aladdin’s assistance tailoring a protocol to your assay platform (e.g., preparing DMSO master stocks, plate mapping for dose–response, freeze–thaw strategy), contact Technical Support with your intended use, plate format, target class, and solvent constraints.

Biological Roles

Item-specific biological target information is not provided in the Product Data for this listing. The compound is categorized as a small-molecule ligand for research use only.

General considerations for small-molecule ligands (not item-specific; literature-based best practices):

• Potential roles include acting as an agonist, antagonist, inhibitor, or modulator of a defined protein target (e.g., receptors, enzymes, transporters), thereby enabling pathway interrogation in biochemical or cellular systems.
• When deploying a ligand in cells, evaluate on-target vs off-target effects with orthogonal assays (genetic knockdown/CRISPR, chemical probes with distinct chemotypes) and confirm cell permeability, efflux susceptibility, and metabolic stability.
• In biochemical assays, confirm mechanism of action (competitive, noncompetitive, allosteric) via kinetic analyses or binding displacement studies.
• For data reproducibility, document salt form, polymorph, and exact batch/lot, as these can influence apparent potency.

Important: No medical or clinical claims are made. This product is intended strictly for laboratory research. For target specificity, refer to validated literature or request item-specific documentation (CoA/Spec Sheet) if available.

Buffer Applications

This product is a discrete small-molecule ligand rather than a buffering agent. As such, it is not used to establish or maintain buffer pH.

Practical notes for assay buffers (general; not item-specific):

• Prepare ligand stock in DMSO (commonly 10–50 mM), then dilute into assay buffers such as PBS, HEPES, or Tris while keeping the final DMSO fraction ≤0.1–1% v/v to minimize assay perturbation.
• Pre-screen for solubility and precipitation upon dilution; gentle sonication and stepwise dilution can help. Avoid surfactants unless validated not to interfere with the assay.

For item-specific buffer compatibility, pH stability, or precipitation thresholds: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Because the item is a discrete bioactive small molecule (not a solvent or commodity reagent), the concept of a “green alternative” refers primarily to greener handling and solvents used during its preparation and use in assays rather than replacing the molecule itself.

Greener handling strategies (general):

• Prefer water-miscible, lower-toxicity co-solvents (e.g., ethanol) when compatible with solubility and assay performance; otherwise minimize DMSO to the lowest effective final fraction.
• Use microscale assay formats (384/1536-well) to reduce chemical consumption and waste.
• Employ sealed plates to limit VOC emissions and moisture uptake.

Comparison of common cosolvents (general; not item-specific):

• DMSO: High solvency; low volatility; moderate environmental impact—use minimal percentages.
• Ethanol: Greener profile; may be less effective for highly lipophilic scaffolds.
• Acetonitrile/MeOH: LC-compatible; higher VOC impact—use sparingly and ensure proper capture/ventilation.

Waste minimization:

• Consolidate purge/flush solutions; implement LC–MS methods that reduce organic flow rates (UHPLC) and adopt on-plate analytics when possible to avoid extra sample transfers.

Note: For synthesis route greenness (if performing custom chemistry), apply solvent selection guides (GSK/ACS GCI) and catalytic methods; this lies outside the scope of the supplied product data.

Pharmaceutical Uses

No pharmacopeial status or excipient/formulation role is provided for this product. It is supplied strictly for research use only and is not intended for human or veterinary applications.

General context (not item-specific, for discovery workflows):

• Compounds of this type may serve as tool compounds in early discovery, enabling target validation, screening cascades, and mechanism studies.
• If formulation studies are performed for preclinical research, typical approaches include DMSO/PEG/saline systems, cyclodextrin inclusion, or lipid-based vehicles; selection depends on solubility and stability and must be verified empirically.
• Any exploration of developability (salt screening, polymorph screening, permeability/metabolism assays) should be conducted under appropriate research governance and is outside the scope of this catalog entry.

Item-specific regulatory listing, excipient compatibility, or GMP-related information: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific physicochemical properties are not disclosed in the Product Data for this entry.

• Appearance: 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 specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable (typically for liquids); Not specified for this item.

General guidance (literature/practice for screening ligands; not item-specific):

• Stock solutions for diverse small-molecule ligands are commonly prepared in DMSO (10–50 mM) due to broad solvency, then diluted into aqueous assay buffers (final DMSO ≤0.1–1% v/v to limit assay interference).
• If the molecule is weakly basic/acidic, cosolvent systems (DMSO + aqueous buffer, pH adjusted) may be used to improve handling; confirm stability before use.
• Hygroscopicity, polymorphism, and hydrate/solvate forms can affect assay-to-assay performance; verify by CoA.

Important: For authoritative batch-specific specifications and any stability data (e.g., solution stability windows, photosensitivity), consult the CoA/Spec Sheet and SDS.

Quality and Grades

• Grade: Moligand™

What Moligand™ signifies (Aladdin Scientific program; general description):

• Curated small-molecule ligand standard intended for discovery research, screening, and mechanism-of-action studies.
• Emphasis on identity confirmation and fit-for-purpose purity suitable for target engagement assays, cell-free biochemical assays, and exploratory cell-based studies (research-use only).
• Batch documentation typically includes identity verification by spectroscopic/analytical methods (e.g., NMR, LC/MS, HPLC). Exact tests and acceptance criteria are batch-dependent.

Item-specific notes for this product:

• Declared purity specifications, stabilizers, counterions/salt forms, and residual solvent/metals are not specified for this item; refer to CoA/Spec Sheet.
• Appearance and particle size distribution are not listed; consult batch documents if these parameters are critical for your workflow (e.g., automated dispensing).

Best practices for quality acceptance:

• Request and review the CoA for the exact lot to be supplied, including chromatographic purity trace and identity data.
• If using for HTS/HCS, verify DMSO stability, freeze–thaw robustness, and plate compatibility with a small pilot batch.
• If your application is HPLC/LC–MS driven, ask for UV/Vis profile and impurity map to assess potential assay interference.

Reaction and Applications

This product is offered as a research small-molecule ligand (Moligand™ grade) rather than as a synthetic building block or reagent; classical synthetic reaction applications are generally not the focus.

Research use scenarios (general; not item-specific):

• Reference tool compound in biochemical binding or functional assays (e.g., receptor/enzyme modulation assays).
• Positive control in pathway interrogation or target validation studies.
• Benchmark for SAR comparison when designing or purchasing analogs.

If used in chemical biology/assay development:

• Establish a dose–response curve across an appropriate concentration range; confirm lack of assay interference (e.g., aggregation, fluorescence quenching, redox cycling) using orthogonal counterscreens.
• Assess DMSO stability and carryover limits. Employ replicate freeze–thaw studies if plate-stored.
• Verify identity/purity in-house (LC–MS) before critical experiments.

Not typically applicable:

• Named organic reactions (Grignard, cross-coupling, etc.)—unless the compound is being modified for SAR; in such cases, consult the structure-specific literature for derivatization feasibility and protection–deprotection strategies.

Reaction Conditions

Not applicable. This catalog listing is a research ligand rather than a reagent for performing chemical reactions. No item-specific reaction conditions, catalysts, or yields are provided.

General note (if users pursue derivatization after confirming structure via CoA/literature; not item-specific):

• Establish compatibility with standard conditions only after mapping functional groups (e.g., sensitivity to strong base/acid, redox lability, halogenation/metalation risks).
• Conduct small-scale scouting before any larger synthesis to assess stability in typical solvents (DMF, DCM, MeCN), temperatures (0–80°C), and with common catalysts.

For this catalog entry, please treat “Reaction Conditions” as not applicable and refer instead to the sections on Solvent Selection, Safety & Handling, and Storage.

Safety and Handling

Hazard classification is not provided in the Product Data for this listing; handle as a research-use small molecule under prudent laboratory practices.

• GHS Classification: Not specified for this item; refer to SDS.
• Signal word / Pictograms: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.

General laboratory precautions (not item-specific; follow institutional EHS requirements):

• PPE: Use lab coat, nitrile gloves, and splash-resistant safety glasses. Employ additional protection (face shield, double-gloving) if aerosol/dust generation is possible.
• Engineering controls: Work in a chemical fume hood when weighing or preparing solutions to minimize inhalation exposure.
• Avoid: Inhalation of dust/aerosols, skin/eye contact, and ingestion. Prevent release to the environment.
• Incompatibilities: Unknown for this specific item; as a precaution, avoid strong oxidizers and strong acids/bases unless compatibility is established.
• First aid (general): In case of skin/eye contact, rinse with water for ≥15 minutes; remove contaminated clothing. If inhaled, move to fresh air. Seek medical attention as appropriate. Refer to SDS.
• Spill/cleanup: Avoid dust; contain with inert absorbent; collect in labeled waste.
• Waste disposal: Dispose according to local regulations for organic laboratory chemicals.

Note: Always defer to the item-specific SDS for authoritative hazard classification, exposure limits, and emergency response information.

Solvent Selection

Item-specific solubility data are not provided; select solvents based on general practices for small-molecule ligands and confirm empirically.

Recommended starting points (general, not item-specific):

• Primary solvent: DMSO (high solvency for diverse scaffolds; compatible with most biochemical assays at ≤1% v/v final).
• Secondary solvents: DMF, NMP (for stubborn solutes; assess cytotoxicity/interference in cell assays).
• Volatile organics for reconstitution/cleanup: Acetonitrile, methanol, or ethanol as co-solvents with water/buffer.

Considerations for selection:

• Aqueous work: Use buffer + DMSO cosolvent; ensure the final DMSO fraction is minimized to avoid target or readout interference.
• Ionizable compounds: Adjust buffer pH to favor solubility of the predominant charged form; pre-dissolve in DMSO if needed.
• Light/air sensitivity: If indicated by CoA or SDS, protect from light and prepare solutions under inert atmosphere.

Quick comparison (general):

• DMSO: Best solvency; low volatility; common for master stocks.
• ACN/MeOH: LC-compatible; useful for analytical dilutions and calibration curves.
• Aqueous buffers (PBS, HEPES): Final assay medium; may require ≤1% DMSO carryover.

Validation tips:

• Record exact solvent lot and composition; check for precipitation upon dilution; filter (0.22 µm) only if compatible and adsorption losses are acceptable.

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.

Item-specific stability windows, light sensitivity, and solution shelf life: Not specified for this item; refer to CoA/Spec Sheet and SDS.

General good practice for small-molecule ligands (not item-specific):

• Upon receipt, verify integrity and allow container to equilibrate to room temperature before opening to minimize moisture condensation.
• Prepare a concentrated DMSO master stock (e.g., 10–50 mM) if compatible; aliquot into low-bind tubes or assay plates; store tightly sealed to limit water uptake. Freeze–thaw guidance depends on item-specific stability; absent data, minimize cycles by aliquoting.
• Protect from light if chromophoric or if indicated by SDS/CoA. Use inert headspace if air-sensitive.
• Record exact solvent and concentration; check for precipitation before use. Filter only if compatible and adsorption losses are acceptable.

For authoritative storage and reconstitution instructions (including any temperature qualifiers, e.g., RT desiccated, or amber protection), consult the CoA/Spec Sheet.

Structure and Identity

Brief overview: FLX475 is listed in our small-molecule/compound library category. Item-specific structural identifiers are not fully provided in the Product Data for this catalog entry.

• Product name: FLX475 (SKU: F610361)
• CAS: F610361 (Not a standard CAS format; likely internal placeholder)
• PubChem CID: 134210715 (literature identifier; structure/details should be confirmed directly from PubChem or CoA)
• InChIKey: 8058 (incomplete/nonstandard; Not specified for this item; refer to CoA/Spec Sheet.)
• 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, based on compound-library ligands):

• Small-molecule organic ligand; precise functional groups, ring systems, and stereochemistry are not specified in the Product Data.
• 2D/functional description: Undisclosed for this listing; consult the CoA/Spec Sheet or authoritative databases for the definitive 2D structure, heteroatom content, ionizable centers, and stereochemical elements.

Notes:

• Where exact identifiers (InChIKey, SMILES) are critical for cheminformatics or screening registration, please request the latest CoA/Spec Sheet. If using literature (e.g., PubChem CID), verify that the structure/version matches the batch being purchased.

Synthetic Utility

This product is sold as a finalized small-molecule ligand (Moligand™ grade) for biological/assay research and is not presented as a synthetic reagent or building block in this catalog entry.

• Without a disclosed structure, there is no actionable information to outline functional-group transformations, protecting-group strategies, or typical derivatizations for SAR.
• If you intend to derivatize or immobilize the compound (e.g., for probe development or pull-down assays), obtain the full structure and functional-group map from authoritative sources and evaluate synthetic feasibility (linkers, exit vectors, stability of pharmacophores).

Therefore, classic synthetic “utility” guidance (named reactions, coupling handles, electrophile/nucleophile balance) is not applicable here. For custom analog generation or bioconjugation, please consult structure-specific literature once confirmed.

Target Specificity

Item-specific target, epitope, or binding profile is not provided in the Product Data for this listing.

• Target protein/class: Not specified for this item; refer to CoA/Spec Sheet.
• Assay-validated potency/affinity: Not specified for this item; refer to CoA/Spec Sheet.
• Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.

Note: Only use validated, item-specific documentation (CoA, technical datasheet, or peer-reviewed references tied to the exact lot) to claim target specificity or potency in your reports.