ICI-199441 - Moligand™ , Agonist of κ receptor;Agonist of μ receptor, CAS No.I610924, Agonist of κ receptor;Agonist of μ receptor

CAS: I610924 Cat. No.: I610924 PubChem CID: 3082718

GRADE & PURITY Moligand™

Synonyms

ICI-199,441 | GR-199441 | Benzeneacetamide, 3,4-dichloro-N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, (S)- | GR-199,441 | (S)-2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide | 2-(3,4-Dichloro-phenyl)-N-methyl-N-((S)-1-phe

Storage

Room temperature

Specifications

Synonyme

ICI-199,441 | GR-199441 | Benzeneacetamide, 3,4-dichloro-N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, (S)- | GR-199,441 | (S)-2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide | 2-(3,4-Dichloro-phenyl)-N-methyl-N-((S)-1-phe

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of κ receptor;Agonist of μ receptor

Namen und Kennungen

Kanonisches Lächeln

Clc1cc(ccc1Cl)CC(=O)N([C@H](CN1CCCC1)c1ccccc1)C

IUPAC Name

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

InChIKey

AEJOEPSMZCEYJN-HXUWFJFHSA-N

INCHI

1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1

Isomere SMILES

CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl

PubChem CID

3082718

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Dichlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - 1,2-dichlorobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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)

CYP2D6 Tclin Cytochrome P450 2D6 (2 Activities)

Discover Target: CYP2D6

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

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (1 Activities)

Discover Target: CYP2C9

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

OPRD1 Tclin Delta-type opioid receptor (2 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa-type opioid receptor (7 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu-type opioid receptor (2 Activities)

Discover Target: OPRM1

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

VDR Tclin Vitamin D receptor (26531 Activities)

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

UTS2R Tchem Urotensin II receptor (1388 Activities)

Discover Target: UTS2R

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

OPRK1 Tclin Opioid receptors; delta & kappa (935 Activities)

Discover Target: OPRK1

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

OPRK1 Tclin Opioid receptors; mu & kappa (822 Activities)

Discover Target: OPRK1

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

Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Cavia porcellus (23802 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 391.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 390.127 Da
• Monoisotopic Mass: 390.127 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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 tested applications, protocols, or recommended dilutions are provided for this SKU in the Product Data.

• Tested applications: Not specified for this item; refer to CoA/Spec Sheet.
• Positive/negative controls: Not specified for this item; select based on your target and assay modality.

General framework (not item-specific) for small-molecule screening:

• Plate-based assays: Prepare serial dilutions (e.g., 3-fold or 10-fold) in DMSO, then transfer to assay buffer keeping final DMSO consistent across wells. Include vehicle controls and, where possible, known actives/inactives.
• Biophysical assays: For SPR/ITC/DSF, ensure compound and protein are in matched buffers; pre-clear solutions by centrifugation/filtration; verify absence of aggregation by light scattering where applicable.
• Data quality: Confirm top concentration solubility; apply appropriate curve-fitting models; include replicates and counter-screens to rule out assay interference.

For this SKU, adopters should establish assay-specific conditions based on validated literature for the intended target and confirm stability and concentration by analytical methods.

Biological Roles

No target specificity or mechanistic details are provided in the Product Data for ICI-199441. Accordingly, no compound-specific biological role can be asserted here.

General considerations for small-molecule ligands (non-clinical, research-only):

• Ligands may function as binders, agonists, antagonists, or modulators of proteins (enzymes, receptors, transporters) in biochemical or cell-based assays. The net functional effect depends on structure, target, and context.
• If primary literature identifies a molecular target for the compound associated with PubChem CID 3082718, researchers can design target-informed assays (e.g., receptor binding, enzyme kinetics, pathway reporters). Validate the mechanism with orthogonal methods.
• ADME/PK properties (permeability, stability, plasma protein binding) are often explored in early discovery but are outside the scope of this listing; no data are provided here.

Best practices:

• Confirm identity and purity prior to biological testing to avoid artifactual results.
• Establish a robust dilution scheme to control final co-solvent content and verify that the vehicle does not perturb the biological system.
• Conduct control experiments to detect assay interference (e.g., fluorescence quenching, redox cycling, detergent-like effects). Use counter-screens where feasible.

Note: For this SKU, target information is not specified. Consult the batch CoA and curated databases/literature keyed to the provided PubChem CID for authoritative, compound-specific biological context. Research use only.

Buffer Applications

This item is a small-molecule research ligand, not a buffering agent. No buffer system parameters (pKa, working pH range) are provided or expected.

Practical notes for assay buffers (general guidance):

• Prepare ligand stocks in DMSO or suitable organic solvent, then dilute into assay buffer (e.g., HEPES, Tris, phosphate) keeping final DMSO ≤1–2% v/v unless your system tolerates higher.
• Filter buffers (0.22 µm) and degas where oxygen sensitivity or bubbles affect readouts (SPR, ITC).
• Maintain ionic strength and pH consistent with biological target requirements; include cofactors, detergents, or carrier proteins as needed to reduce nonspecific binding/adsorption.
• Precipitation check: After combining stock with buffer, inspect for turbidity/precipitates and confirm soluble concentration via HPLC/UV.

Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet and your assay SOPs.

Green Alternatives

Green chemistry considerations are typically most relevant for bulk solvents and process reagents. ICI-199441 is supplied as a research ligand (small quantity) and is not a process solvent.

• Applicability: A "green alternative" selection does not directly apply to the compound itself. Instead, consider greener choices for any auxiliary materials used with it (e.g., dissolution solvents and cleaning solvents).

General greener practices (not item-specific):

• Prefer aqueous assay buffers with minimal co-solvent when compatible with solubility and stability requirements.
• If organic stocks are required, use the minimum DMSO percentage necessary and select lower-toxicity, more biodegradable solvents for cleaning (e.g., ethanol, isopropanol) where feasible.
• Minimize waste: prepare only the volumes needed for screening runs; aliquot stocks to extend shelf life and reduce discard.
• Energy reduction: store at room temperature only if chemically stable (this item is specified for room temperature storage). Avoid unnecessary cooling/heating during use.

Note: No item-specific hazard or lifecycle data are provided; therefore, quantitative green metrics (E-factor, PMI) are not applicable. For larger-scale studies or preparative use, perform a solvent/auxiliary selection guided by recognized frameworks (e.g., CHEM21, ACS GCI solvent selection guides).

Pharmaceutical Uses

No pharmacopeial status or excipient/formulation role is provided for this SKU. ICI-199441 is supplied strictly for research use only.

General context (non-clinical):

• Small-molecule ligands in discovery are sometimes used as reference standards or tool compounds in preclinical research to probe target pharmacology or validate assays. Such use remains non-clinical and non-therapeutic.
• Without item-specific data on salt form, polymorph, stability, or impurity profile, no claims can be made regarding suitability for GMP manufacturing, clinical formulation, or regulatory submissions.

Guidance for research workflows:

• Treat as a research chemical of unknown clinical grade. Do not use in humans or for diagnostic purposes.
• If formulation-like studies are desired (e.g., for in vivo exploratory models), develop de novo enabling formulations and perform full in-house characterization (solubility, stability, sterility/bioburden where applicable) under relevant institutional approvals.

Item-specific notes:

• Excipient role, compendial compliance (USP/EP/JP), and residual solvent/metals: Not specified for this item; refer to CoA/Spec Sheet.

Statement of use: For research use only (per Product Data).

Physical Properties

Item-specific physical properties have not been provided for this SKU.

• 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 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: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/general):

• Small-molecule screening ligands are commonly supplied as crystalline solids or amorphous powders and are frequently reconstituted in anhydrous DMSO to make 10–50 mM stocks (check solubility first). Water solubility varies widely with ionizable groups and heteroatom content.
• If the compound contains basic or acidic moieties (unknown here), apparent solubility in aqueous buffers may be enhanced by pH adjustment or co-solvents (DMSO, MeOH, EtOH). Always confirm chemical stability vs. pH and light.
• Preliminary solubility screening can be performed by incremental addition of solvent with sonication and gentle warming (avoid temperatures that risk decomposition), followed by visual inspection and HPLC assay to confirm concentration.

Important: Do not treat any general figures as specifications. For this specific item, consult the batch CoA/Spec Sheet and SDS for authoritative physical property and stability information.

Quality and Grades

• Grade/Purity: Moligand™ (per Product Data)

What Moligand™ typically implies (general program description):

• Curated for ligand- and target-discovery workflows, suitable for biochemical/biophysical screening (e.g., HTS, binding assays, SPR, DSF, enzymology) and early SAR. Materials are intended for research use only.
• Emphasis is commonly placed on identity confirmation (NMR/HRMS) and chromatographic purity suitable for plate-based assays. UV-absorbing impurities are typically minimized to reduce false positives in optical readouts; actual acceptance criteria are batch-specific.

Critical item-specific notes:

• Purity, stabilizers, salt form, and residual solvent/metals: Not specified for this item; refer to CoA/Spec Sheet.
• UV cutoff, water/peroxide ppm, and metal limits: Not specified for this item; refer to CoA/Spec Sheet.
• If the compound is hygroscopic, light-sensitive, or air-sensitive, such attributes will be listed on the CoA/SDS; absent those, handle using standard small-molecule practice.

Recommended QC on receipt (good practice):

• Verify lot-specific purity by HPLC/UPLC with orthogonal detection if your assay is sensitive to trace components.
• Confirm identity by HRMS and, where feasible, 1H NMR.
• Record exact mass concentration of DMSO stocks by qNMR or UV (if chromophore known) to reduce dose–response error.

Note: All acceptance criteria for this SKU are governed by the batch CoA; consult it for definitive specifications.

Reaction and Applications

This item is presented as a research ligand (Moligand collection) rather than a synthetic reagent. No manufacturer application text was provided for this SKU.

Research applications (general for small-molecule ligands):

• Target discovery and profiling: Assessment in binding assays (e.g., SPR, ITC, DSF, TR-FRET), cell-based reporter assays, or enzyme inhibition/activation studies.
• SAR exploration: Use as a reference compound to anchor preliminary structure–activity relationships, where analogs or matched pairs are evaluated alongside.
• Biophysical characterization: Thermal shift assays to probe target engagement; NMR-based ligand-observed methods (STD-NMR, WaterLOGSY) to detect binding.
• Assay development: Positive/negative control candidate during assay optimization and Z′-factor determination when the mechanism is known.

Practical tips (general):

• Prepare a high-quality stock (e.g., in DMSO) and confirm concentration by qNMR or UV if a chromophore is known. Avoid repeated freeze–thaw of concentrated stocks by aliquoting.
• Include solvent-only controls to control for vehicle effects; maintain consistent co-solvent across all wells.
• Confirm chemical stability over the assay window (light, pH, temperature). Use LC–MS to check for degradation products after incubation.

Note: Because the specific molecular structure and target class of ICI-199441 are not provided here, researchers should consult primary literature keyed to PubChem CID 3082718 or the batch CoA for target-relevant assay conditions and mechanism.

Reaction Conditions

Not applicable in the usual sense: ICI-199441 is supplied as a research ligand rather than a reagent for named chemical transformations. The Product Data provide no functional group information, so item-specific reaction conditions cannot be recommended.

General laboratory operations relevant to small-molecule ligands (not item-specific):

• Stock preparation: Dissolve in dry DMSO (or other suitable solvent) to the desired concentration; verify by qNMR or UV if a chromophore is present. Filter or centrifuge to remove particulates.
• Stability checks: Use LC–MS/HPLC to assess stability in assay media over the experimental time course (temperature, pH, light exposure).
• Compatibility: Confirm that the compound does not react with assay components (e.g., thiols, nucleophiles, metals) if functional moieties are suspected from literature.

If chemical transformations are intended (derivatizations, conjugations):

• Consult structure-specific literature and perform small-scale scouting to identify compatible solvents, bases/acids, and temperatures. Employ inert atmosphere if oxidation-sensitive motifs are present.

Item-specific reaction data: Not specified for this item; refer to CoA/Spec Sheet and primary literature keyed to PubChem CID 3082718.

Safety and Handling

Safety information specific to this SKU is not provided in the Product Data. Always consult the SDS for authoritative guidance.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.
• Storage conditions: Room temperature (per Product Data). Protect from moisture, heat, and light as a prudent practice for small molecules unless otherwise noted on CoA/SDS.

General lab precautions (not item-specific):

• Handle in a chemical fume hood; avoid inhalation and contact with skin/eyes. Use standard PPE: lab coat, nitrile gloves, and eye protection.
• Avoid dust generation and aerosolization; use minimal exposure techniques.
• Incompatibilities are structure-dependent; in the absence of structural data, segregate from strong oxidizers, strong acids/bases, and reducing agents until compatibility is known.
• First aid (general): In case of skin or eye contact, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air. If ingested, do not induce vomiting; seek medical attention. Provide the SDS to responders.
• Spill response: Absorb with inert material, collect in a chemical waste container. Decontaminate area with appropriate solvent while observing compatibility and local regulations.
• Waste disposal: Dispose of contents/container in accordance with institutional and governmental regulations. Treat as research chemical of unknown hazard profile unless SDS specifies otherwise.

Note: For this item, defer to the batch-specific SDS for any acute toxicity, sensitization, or environmental hazard statements.

Solvent Selection

Item-specific solubility parameters are not provided. The guidance below is general for small molecules used in screening assays.

• Primary stock solvent (general practice):
  • Anhydrous DMSO is commonly used to prepare 10–50 mM stocks for HTS/biochemical assays due to broad solvating power and assay compatibility at ≤1–2% v/v.
• Alternative organic solvents:
  • Methanol or ethanol for UV/fluorescence measurements where DMSO background is undesirable; confirm stability and solubility.
  • DMF or acetonitrile can be effective for poorly soluble, lipophilic compounds; consider their assay compatibility and toxicity.
• Aqueous compatibility:
  • If the molecule bears ionizable groups, partial aqueous solubility may be achievable by pH adjustment (e.g., phosphate or HEPES buffers). Use co-solvents and gentle warming/sonication as needed.
• Practical selection tips:
  • Begin with a small-scale solubility screen (DMSO, MeOH, ACN, DMF, PBS+co-solvent) to identify a clear, stable solution at target concentration.
  • Filter (0.22 µm PTFE) or centrifuge to remove particulates before plate dispensing.
  • Monitor for precipitation upon dilution into assay buffer; maintain consistent final co-solvent percentage across controls and test wells.

Comparison (general):

• DMSO: strongest general solvent power; may interfere with some enzymes at >1–2%.
• MeOH/EtOH: lower solvency but more volatile and often easier to remove.
• ACN: good solvency for moderately polar organics; low viscosity; miscible with water.

Note: For this SKU, definitive solubility and solvent compatibility must come from the batch CoA/Spec Sheet or your in-house validation.

Storage and Reconstitution

• Storage conditions (item-specific): Room temperature (per Product Data). Store in a tightly closed container, protected from excessive heat, moisture, and light. Follow any additional lot-specific instructions on the CoA/SDS.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general guidance; not a specification):

• Solvent: Begin with anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM), adjusting based on actual solubility and assay requirements. Alternative solvents (MeOH, EtOH, ACN) may be used if compatible.
• Technique: Add solvent incrementally with gentle vortexing/sonication. If necessary, warm mildly (e.g., 25–37°C) to aid dissolution; avoid prolonged heating. Filter (0.22 µm PTFE) or centrifuge to clarify.
• Aliquoting: Dispense single-use aliquots to avoid repeated freeze–thaw. Record exact concentration by qNMR or UV when feasible.
• Short-term handling: Keep solutions protected from light and air as needed (structure-dependent). Assess stability over intended assay time by HPLC/LC–MS.

Shelf life and stability:

• Solid and solution stability: Not specified for this item; refer to CoA/Spec Sheet. In general, DMSO solutions are best stored at −20 to −80°C in sealed vials with desiccation/inert gas if the compound is air/moisture sensitive.

Use restriction: For research use only (per Product Data).

Structure and Identity

Overview: ICI-199441 is listed as a small-molecule research ligand in Aladdin’s Moligand collection. Detailed structural identifiers are not provided in the Product Data for this specific SKU.

• Product name: ICI-199441 (SKU: I610924)
• CAS: I610924 (as provided; format appears non-standard)
• PubChem CID: 3082718 (per Product Data)
• InChIKey: 3280 (as provided; appears incomplete for a standard InChIKey)
• 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):

• Specific functional groups, ring systems, and stereochemistry are not provided in the Product Data. For confirmation, obtain full structure identifiers (SMILES, InChI) from the accompanying CoA/Spec Sheet or reputable databases keyed to CID 3082718.
• Recommended identity checks (general analytical guidance):
  • 1H/13C NMR in an appropriate deuterated solvent to confirm proton/carbon environments.
  • HRMS (ESI or APCI) for accurate mass of molecular ion/adduct.
  • IR to assess key functional groups (e.g., carbonyl, amine, aromatic C–H).
  • HPLC/UPLC purity profile with orthogonal method if needed (UV/ELSD/MS detection).

Note: Because several identifiers appear incomplete or placeholder-like in the Product Data, users should verify the exact structure and identifiers against the batch-specific CoA/SDS before use in structure–activity or binding studies.

Synthetic Utility

ICI-199441 is offered as a research ligand (Moligand collection) rather than as a synthetic building block. No structural information or functional groups are provided in the Product Data, so no compound-specific reactivity can be detailed.

General considerations if derivatization is desired (literature/general):

• If a public structure is available (e.g., via PubChem CID 3082718), functional handles (amines, acids, halides) may enable analog synthesis, biotinylation, photoaffinity labeling, or fluorophore conjugation for target engagement studies.
• For SAR expansion, identify transformation points that preserve pharmacophores while tuning physicochemical properties (logP, pKa, TPSA). Typical modifications include heteroatom substitution, ring expansion/contraction, and isosteres.
• For probe development, consider linkers that minimally perturb binding (e.g., PEG-based, meta/para substitution on aromatics when tolerated). Validate with binding/functional assays.

Caveats:

• Without confirmed structure, reagent and condition selection cannot be specified. Consult the primary literature and your internal medchem guidelines after verifying the exact structure from the CoA or databases keyed to the item’s CID.

Conclusion: This SKU is best treated as a ready-to-use screening ligand or reference compound. Any synthetic use should be preceded by definitive structural confirmation and a route design based on known functional groups.

Target Specificity

Only product-generic information is available.

• Target/epitope specificity: Not specified for this item; refer to CoA/Spec Sheet and literature associated with PubChem CID 3082718.
• Species selectivity/cross-reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism of action (agonist/antagonist/modulator): Not specified for this item; refer to CoA/Spec Sheet and primary literature.

Notes:

• The name “ICI-199441” suggests historical origin from the ICI series of research compounds, but no specific target can be asserted from the Product Data.
• For rigorous use as a tool compound, confirm target assignment, potency, and selectivity from peer-reviewed sources and replicate key findings under your assay conditions.

Statement of use: For research use only.