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

CAS: 201605-51-8 Cat. No.: I611208 Molecular Weight: 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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Cholecystokinin B receptor antagonist

Product Properties

• ALogP: 6.8

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 526.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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