L-826266 - Moligand™ , Antagonist of EP 3 receptor, CAS No.L611426, Antagonist of EP 3 receptor

CAS: L611426 Cat. No.: L611426 PubChem CID: 9808643

GRADE & PURITY Moligand™

Synonyms

CID 9808643 | MS-30311 | SCHEMBL1061876 | (E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide | L-826,266 | SCHEMBL1061880 | L-826266 | compound 10b [PMID: 11504634] | MF266-3 | Q27078442 | AKOS040748715 | LS

Storage

Room temperature

Specifications

Synonyms

CID 9808643 | MS-30311 | SCHEMBL1061876 | (E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide | L-826, 266 | SCHEMBL1061880 | L-826266 | compound 10b [PMID: 11504634] | MF266-3 | Q27078442 | AKOS040748715 | LS

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of EP 3 receptor

Names and Identifiers

• Canonical Smiles: COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1cc(Cl)ccc1Cc1ccc2c(c1)cccc2)Br
• IUPAC Name: (E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
• InChIKey: DYXFUJYHEDGCLS-UKTHLTGXSA-N
• INCHI: 1S/C27H21BrClNO4S/c1-34-25-12-10-23(28)17-26(25)35(32,33)30-27(31)13-9-22-16-24(29)11-8-21(22)15-18-6-7-19-4-2-3-5-20(19)14-18/h2-14,16-17H,15H2,1H3,(H,30,31)/b13-9+
• Isomeric SMILES: COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=C(C=CC(=C2)Cl)CC3=CC4=CC=CC=C4C=C3
• PubChem CID: 9808643

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Benzenesulfonamides Naphthalenes Benzenesulfonyl compounds Styrenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Bromobenzenes Chlorobenzenes Aryl chlorides Aryl bromides Organosulfonic acids and derivatives Aminosulfonyl compounds Carboxylic acids and derivatives Carbonyl compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organobromides Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cinnamic acid or derivatives - Naphthalene - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Bromobenzene - Aryl bromide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organobromide - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 570.900 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 569.006 Da
• Monoisotopic Mass: 569.006 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 847.000
• 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