CAY10598 - Moligand™, ≥98% , Agonist of EP 4 receptor, CAS No.346673-06-1, Agonist of EP 4 receptor

CAS: 346673-06-1 Cat. No.: C275241 Molecular Weight: 383.49 PubChem CID: 9864831

GRADE & PURITY Moligand™, ≥98%

Synonyms

(5R)-5-[(E,3S)-3-Hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

(5R)-5-[(E, 3S)-3-Hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent, selective EP 4 agonist (K i = 1.2 nM). Demonstrates p53 and Bax induction, cytochrome c release and caspase-9, -7, and -3 and PARP cleavage. Inhibits Bcl-2, Bcl-xL and survivin expression. Induces apoptosis. Inhibits JAK2/STAT3 signaling.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of EP 4 receptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1C=CC(CC2=CC=CC=C2)O)CCCCCCC3=NNN=N3
• IUPAC Name: (5R)-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
• InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
• INCHI: 1S/C21H29N5O2/c27-19(16-17-8-4-3-5-9-17)13-11-18-12-14-21(28)26(18)15-7-2-1-6-10-20-22-24-25-23-20/h3-5,8-9,11,13,18-19,27H,1-2,6-7,10,12,14-16H2,(H,22,23,24,25)/b13-11+/t18-,19+/m0/s1
• Isomeric SMILES: C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC=C2)O)CCCCCCC3=NNN=N3
• PubChem CID: 9864831
• Molecular Weight: 383.49

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 Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrrolidone - N-alkylpyrrolidine - 2-pyrrolidone - Azole - Heteroaromatic compound - Pyrrolidine - Tetrazole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - 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 (4 Activities)

Discover Target: PTGER4

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

PTGFR Tclin Prostanoid FP receptor (687 Activities)

Discover Target: PTGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)

Discover Target: PTGER2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGIR Tclin Prostanoid IP receptor (1280 Activities)

Discover Target: PTGIR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)

Discover Target: PTGER1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)

Discover Target: PTGER4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)

Discover Target: PTGER3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 25 mM
• Molecular Weight: 383.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 383.232 Da
• Monoisotopic Mass: 383.232 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 495.000
• 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