ICI 204,448 hydrochloride - ≥98%(HPLC) , CAS No.121264-04-8

CAS: 121264-04-8 Cat. No.: I287848 Molecular Weight: 501.84 PubChem CID: 129407

GRADE & PURITY ≥98%(HPLC)

Synonyms

I-122 | ICI-204,448 | NCGC00261389-01 | SCHEMBL3167955 | LP00704 | SMR001230677 | J-004474 | 2-(3-(1-(2-(3,4-Dichlorophenyl)-N-methylacetamido)-2-(pyrrolidin-1-yl)ethyl)phenoxy)acetic acid hydrochloride | CCG-222008 | AKOS024458659 | Acetic acid, (3-(1-((

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

ICI-204448 is a κ-opioid agonist with limited access to the CNS, ICI-204448 can displace the binding of the kappa-opioid ligand 3H-bremazocine from guinea pig cerebellum membranes.

Specifications

Synonyms

I-122 | ICI-204, 448 | NCGC00261389-01 | SCHEMBL3167955 | LP00704 | SMR001230677 | J-004474 | 2-(3-(1-(2-(3, 4-Dichlorophenyl)-N-methylacetamido)-2-(pyrrolidin-1-yl)ethyl)phenoxy)acetic acid hydrochloride | CCG-222008 | AKOS024458659 | Acetic acid, (3-(1-((

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Peripherally actingκagonist.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• IUPAC Name: 2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid;hydrochloride
• InChIKey: FNDGLVOYAQNQPE-UHFFFAOYSA-N
• INCHI: 1S/C23H26Cl2N2O4.ClH/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30;/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30);1H
• Isomeric SMILES: CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• PubChem CID: 129407
• Molecular Weight: 501.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenylacetamides Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Organochlorides Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenylacetamide - 1,2-dichlorobenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid - Carboxamide group - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Associated Targets(Human)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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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KCNH2 Tclin HERG (29587 Activities)

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)

Discover Target: HTR5A

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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OPRD1 Tclin Opioid receptors; mu & delta (1530 Activities)

Discover Target: OPRD1

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Aplnr Apelin receptor (201 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Mapt Microtubule-associated protein tau (6 Activities)

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 501.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 500.104 Da
• Monoisotopic Mass: 500.104 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 602.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3