ER 819762 - Moligand™, ≥98%(HPLC) , Antagonist of EP 4 receptor, CAS No.1155773-15-1, Antagonist of EP 4 receptor

CAS: 1155773-15-1 Cat. No.: E288805 Molecular Weight: 489.65

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(10S)-1'-[(3,5-Dimethylphenyl)methyl]-2-ethyl-5,10-dihydro-7,9-dimethoxy-10-methylspiro[1H-imidazo[1,5-b][2]benzazepine-1,4'-piperidin]-3(2H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(10S)-1'-[(3, 5-Dimethylphenyl)methyl]-2-ethyl-5, 10-dihydro-7, 9-dimethoxy-10-methylspiro[1H-imidazo[1, 5-b][2]benzazepine-1, 4'-piperidin]-3(2H)-one

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent EP4receptor antagonist (IC50= 59 nM). Suppresses EP4-mediated Th1 differentiation, Th17 cell expansion, and IL-23 secretion by activated dendritic cells. Inhibits Th1 and Th17 cytokine production, suppresses collagen- and GPI-induced arthritis in m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of EP 4 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCN1C(=O)N2CC3=C(C(C=C2C14CCN(CC4)CC5=CC(=CC(=C5)C)C)C)C(=CC(=C3)OC)OC
• IUPAC Name: (5S)-1'-[(3,5-dimethylphenyl)methyl]-2-ethyl-6,8-dimethoxy-5-methylspiro[5,10-dihydroimidazo[1,5-b][2]benzazepine-3,4'-piperidine]-1-one
• InChIKey: ANKFBAJRCGOKJJ-QFIPXVFZSA-N
• INCHI: 1S/C30H39N3O3/c1-7-33-29(34)32-19-24-16-25(35-5)17-26(36-6)28(24)22(4)15-27(32)30(33)8-10-31(11-9-30)18-23-13-20(2)12-21(3)14-23/h12-17,22H,7-11,18-19H2,1-6H3/t22-/m0/s1
• Isomeric SMILES: CCN1C(=O)N2CC3=C([C@H](C=C2C14CCN(CC4)CC5=CC(=CC(=C5)C)C)C)C(=CC(=C3)OC)OC
• MeSH Entry Terms: ER 819762;ER-819762;ER819762
• Molecular Weight: 489.65
• Reaxy-Rn: 13031515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13031515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Benzazepines Azaspirodecane derivatives Anisoles m-Xylenes Benzylamines Phenylmethylamines Aralkylamines Azepines Alkyl aryl ethers Imidazolidinones Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Benzazepine - Azaspirodecane - Anisole - M-xylene - Xylene - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Azepine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Imidazolidine - Urea - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. 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)

PTGER4 Tclin Prostaglandin E2 receptor EP4 subtype (2 Activities)

Discover Target: PTGER4

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

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 2.45, Max Conc. mM: 5 with gentle warming; Solvent:DMSO, Max Conc. mg/mL: 0.98, Max Conc. mM: 2 with gentle warming
• Molecular Weight: 489.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 489.299 Da
• Monoisotopic Mass: 489.299 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 812.000
• 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