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

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

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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 Afficher plus

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of CCR5

Noms et identifiants

Sourires canoniques

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)

Isomères 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
    • 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
• Description: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.