L902688 - Moligand™ , Agonist of EP 4 receptor, CAS No.634193-54-7, Agonist of EP 4 receptor

CAS: 634193-54-7 Cat. No.: L611430

GRADE & PURITY Moligand™

Synonyms

BCP23988 | GTPL3357 | 2-Pyrrolidinone, 5-((1E,3R)-4,4-difluoro-3-hydroxy-4-phenyl-1-butenyl)-1-(6-(1H-tetrazol-5-yl)hexyl)-, (5R)- | (5R)-5-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-1,2,3,4-tetrazol-5-yl)hexyl]pyrrolidin-2-one | AKOS

Storage

Room temperature

Specifications

Synonyms

BCP23988 | GTPL3357 | 2-Pyrrolidinone, 5-((1E, 3R)-4, 4-difluoro-3-hydroxy-4-phenyl-1-butenyl)-1-(6-(1H-tetrazol-5-yl)hexyl)-, (5R)- | (5R)-5-[(1E, 3R)-4, 4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-1, 2, 3, 4-tetrazol-5-yl)hexyl]pyrrolidin-2-one | AKOS

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of EP 4 receptor

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1C=CC(C(C2=CC=CC=C2)(F)F)O)CCCCCCC3=NNN=N3
• IUPAC Name: (5R)-5-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
• InChIKey: WPTLQOYLIXWRNN-SLKVGHROSA-N
• INCHI: 1S/C21H27F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,29H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18+/m0/s1
• Isomeric SMILES: C1CC(=O)N([C@H]1/C=C/[C@H](C(C2=CC=CC=C2)(F)F)O)CCCCCCC3=NNN=N3
• Alternate CAS: 634193-54-7
• MeSH Entry Terms: (5R)-5-((1E,3R)-4,4-difluoro-3-hydroxy-4-phenyl-1-buten-1-yl)-1-(6-(2H-tetrazol-5-yl)hexyl)-2-pyrrolidinone;L-902,688;L-902688
• Reaxy-Rn: 22432733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22432733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Tetrazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Lactams Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Azole - Pyrrolidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tetrazole - Carboxamide group - Fluorohydrin - Halohydrin - Lactam - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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 (1 Activities)

Discover Target: PTGER4

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 419.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 419.213 Da
• Monoisotopic Mass: 419.213 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 572.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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