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

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

GRAU & PUREZA 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

Especificações

Sinónimos

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 Show more

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Antagonist of CCR5

Nomes e identificadores

Sorrisos canónicos

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)

SMILES isoméricas

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
    • Classe Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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)

Propriedades químicas e físicas

• Peso molecular: 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

Perguntas frequentes

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.