E913 - Moligand™ , Antagonist of CCR5, CAS No.342394-93-8, Antagonist of CCR5

CAS: 342394-93-8 Cat. No.: E610048 PubChem CID: 491774

グレード＆純度 Moligand™

Synonyms

1,4,9-Triazaspiro(5.5)undecane-2,5-dione, 1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydro-1,4-benzodioxin-6-yl)methyl)-|(RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride|11-butyl-9-(cyclohexylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,8,11-triazaspiro[5.5]undecane-7,10-dione|1-Butyl-3-(cyclohexylmethyl)-9-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undec-4-en-2-one|1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione|9-(1,4-benzodioxane-6-yl)-1-butyl-3-cyclohexyl-1,4,9-triazaspiro-[5.5]undeca-2,5-dione hydrochloride|e9-13|1,4,9-Triazaspiro[5.5]undecane-2,5-dione, 1-butyl-3-(cyclohexylmethyl)-9-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-|1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

Storage

Room temperature

仕様

同義語

1,4,9-Triazaspiro(5.5)undecane-2,5-dione, 1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydro-1,4-benzodioxin-6-yl)methyl)- | (RS)-1-butyl-3-(cyclohexylmethyl)-9-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride | 11-butyl-9-(cyclohexylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,8,11-tr もっと見る

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of CCR5

名前と識別子

カノニカル・スマイル

CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2

IUPAC Name

1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-7-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

InChIKey

VBONNDPACFTZMX-UHFFFAOYSA-N

INCHI

1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)

異性体SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC4=C(C=C3)OCCO4)CC5CCCCC5

PubChem CID

491774

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Alpha amino acids and derivatives Benzo-1,4-dioxanes 2,5-dioxopiperazines Alkyl aryl ethers N-alkylpiperazines Aralkylamines Piperidines Para dioxins Benzenoids Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Azaspirodecane - Benzo-1,4-dioxane - Benzodioxane - Dioxopiperazine - 2,5-dioxopiperazine - Alkyl aryl ether - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Para-dioxin - Piperazine - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Azacycle - Ether - Oxacycle - Carboxylic acid derivative - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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）

CCR5 Tclin C-C chemokine receptor type 5 (1 Activities)

Discover Target: CCR5

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

化学的性質と物理的性質

• 分子量: 483.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 483.31 Da
• Monoisotopic Mass: 483.31 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 732.000
• 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: 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 342394-93-8. InChIKey VBONNDPACFTZMX-UHFFFAOYSA-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.