enadoline - Moligand™ , Agonist of κ receptor, CAS No.124378-77-4, Agonist of κ receptor

CAS: 124378-77-4 Cat. No.: E610118 分子式: C₂₄H₃₂N₂O₃ 分子量: 396.52 PubChem CID: 60768

グレード＆純度 Moligand™

Synonyms

2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide | Tox21_300426 | DTXCID2027258 | [3H]CI977 | [3H]-CI977 | [3H]CI-977 | [3H]enadoline | [3H]-enadoline | GTPL3475 | GTPL1646 | 4-Benzofuranacetamide, N-methy

Storage

Room temperature

仕様

同義語

2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide | Tox21_300426 | DTXCID2027258 | [3H]CI977 | [3H]-CI977 | [3H]CI-977 | [3H]enadoline | [3H]-enadoline | GTPL3475 | GTPL1646 | 4-Benzofuranacetamide, N-methy

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of κ receptor

名前と識別子

カノニカル・スマイル

CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4

IUPAC Name

2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

InChIKey

JMBYBVLCYODBJQ-HFMPRLQTSA-N

INCHI

1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1

異性体SMILES

CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4

PubChem CID

60768

分子量

396.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: N-alkylpyrrolidines Benzenoids Tetrahydrofurans Tertiary carboxylic acid amides Heteroaromatic compounds Furans Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - N-alkylpyrrolidine - Furan - Pyrrolidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tetrahydrofuran - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Organic nitrogen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

関連ターゲット（人間）

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OPRM1 Tclin Mu-type opioid receptor (1 Activities)

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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)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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作用メカニズム

化学的性質と物理的性質

• 分子量: 396.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 396.241 Da
• Monoisotopic Mass: 396.241 Da
• Topological Polar Surface Area: 45.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 124378-77-4, the molecular formula is C24H32N2O3, and the molecular weight is 396.52 g/mol. InChIKey JMBYBVLCYODBJQ-HFMPRLQTSA-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.