itriglumide - Moligand™ , Cholecystokinin B receptor antagonist, CAS No.201605-51-8, Cholecystokinin B receptor antagonist

CAS: 201605-51-8 Cat. No.: I611208 Fórmula: C₃₃H₃₈N₂O₄ Peso molecular: 526.7 PubChem CID: 6604121

GRADE & PURITY Moligand™

Synonyms

SCHEMBL12112889 | (3R)-5-[2-(8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylanilino]-3-naphthalen-1-yl-5-oxopentanoic acid | 879A12466H | (R)-5-((2,4-Dimethyl-6-(8-azaspiro[4.5]decane-8-carbonyl)phenyl)amino)-3-(naphthalen-1-yl)-5-oxopentanoicacid | BCP126

Storage

Room temperature

Specifications

Sinónimos

SCHEMBL12112889 | (3R)-5-[2-(8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylanilino]-3-naphthalen-1-yl-5-oxopentanoic acid | 879A12466H | (R)-5-((2,4-Dimethyl-6-(8-azaspiro[4.5]decane-8-carbonyl)phenyl)amino)-3-(naphthalen-1-yl)-5-oxopentanoicacid | BCP126

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Cholecystokinin B receptor antagonist

Propriedades do produto

• ALogP: 6.8

Nomes e identificadores

• Sorrisos canónicos: OC(=O)C[C@H](c1cccc2c1cccc2)CC(=O)Nc1c(C)cc(cc1C(=O)N1CCC2(CC1)CCCC2)C
• IUPAC Name: (3R)-5-[[2-(8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylphenyl]amino]-3-naphthalen-1-yl-5-oxopentanoic acid
• InChIKey: MFOOVZCXWVAWOV-RUZDIDTESA-N
• INCHI: 1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1
• SMILES isoméricas: CC1=CC(=C(C(=C1)C(=O)N2CCC3(CCCC3)CC2)NC(=O)C[C@H](CC(=O)O)C4=CC=CC5=CC=CC=C54)C
• PubChem CID: 6604121
• Peso molecular: 526.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Acylaminobenzoic acid and derivatives Naphthalenes Azaspirodecane derivatives Anilides Benzamides m-Xylenes N-arylamides Benzoyl derivatives Fatty amides Vinylogous amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Acylaminobenzoic acid or derivatives - Azaspirodecane - Naphthalene - Benzamide - Anilide - Benzoic acid or derivatives - M-xylene - N-arylamide - Xylene - Benzoyl - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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)

CCKBR Tclin Gastrin/cholecystokinin type B receptor (1 Activities)

Discover Target: CCKBR

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 526.700 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 526.283 Da
• Monoisotopic Mass: 526.283 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 873.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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 201605-51-8, the molecular formula is C33H38N2O4, and the molecular weight is 526.7 g/mol. InChIKey MFOOVZCXWVAWOV-RUZDIDTESA-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.