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

GRAU & PUREZA Moligand™

Synonyms

ONO 8713;ONO8713

Storage

Room temperature

Especificações

Sinónimos

ONO 8713;ONO8713

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

AGONIST, ANTAGONIST

Mecanismo de ação

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

Nomes e identificadores

Sorrisos canónicos

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+

SMILES isoméricas

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
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrição: 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

Alvos associados (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)

Propriedades químicas e 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

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 O612521. InChIKey LOQMSUDLLHPPHQ-FMIVXFBMSA-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.