ONO-8713 - Moligand™ , Antagonist of EP 1 receptor;Agonist of EP 3 receptor;Antagonist of EP 3 receptor, CAS No.O612521, Antagonist of EP 1 receptor;Agonist of EP 3 receptor;Antagonist of EP 3 receptor

CAS: O612521 Cat. No.: O612521 PubChem CID: 9936595

GRADE & PURITY Moligand™

Synonyms

ONO 8713;ONO8713

Storage

Room temperature

Specifications

Sinónimos

ONO 8713;ONO8713

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

AGONIST, ANTAGONIST

Mecanismo de acción

Antagonist of EP 1 receptor;Agonist of EP 3 receptor;Antagonist of EP 3 receptor

Nombres e identificadores

• Sonrisas canónicas: CC(CN(S(=O)(=O)c1ccco1)c1ccc(cc1OCc1ccc(cc1)/C=C/C(=O)O)C(F)(F)F)C
• IUPAC Name: (E)-3-[4-[[2-(furan-2-ylsulfonyl-(2-methylpropyl)amino)-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• InChIKey: LOQMSUDLLHPPHQ-FMIVXFBMSA-N
• INCHI: 1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+
• Isómeros SMILES: CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)/C=C/C(=O)O)S(=O)(=O)C3=CC=CO3
• PubChem CID: 9936595

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Trifluoromethylbenzenes Sulfanilides Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Furans Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Alkyl fluorides Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Sulfanilide - Trifluoromethylbenzene - Phenol ether - Styrene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Furan - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

Objetivos asociados (humanos)

PTGER1 Tclin Prostaglandin E2 receptor EP1 subtype (2 Activities)

Discover Target: PTGER1

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

PTGER3 Tclin Prostaglandin E2 receptor EP3 subtype (2 Activities)

Discover Target: PTGER3

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

Propiedades químicas y físicas

• Peso molecular: 523.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 523.128 Da
• Monoisotopic Mass: 523.128 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 849.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1