2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid - ≥96%, A solution in ethanol , CAS No.64054-40-6

CAS: 64054-40-6 Cat. No.: H339718 Molecular Weight: 341.49

GRADE & PURITY ≥96%, A solution in ethanol

Synonyms

AKOS027288931 | MFCD11976917 | 7-[2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid | 7-[2-(3-HYDROXYOCTYL)-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID | BDBM50125403 | 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid | CAY10580 | CAY-10580 | 7-(2-(3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid is an 8-aza-9-oxo-15-hydroxy saturated analog of PGE2. It selectively binds the EP4 receptor (Kι = 35 nM) relative to the EP1, EP2, and EP3 receptors (Kι = 3,000, 2,000, and >3,000 nM, respectively). This chemical stimulates cAMP formation in excised murine ovaries. Prostaglandin E2 (PGE2) activates four E prostanoid (EP) receptors, EP1-4. EP4 is a Gs protein-coupled receptor that plays important roles in bone formation and resorption, cancer and atherosclerosis by elevating the second messenger cAMP.

Specifications

Synonyms

AKOS027288931 | MFCD11976917 | 7-[2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid | 7-[2-(3-HYDROXYOCTYL)-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID | BDBM50125403 | 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid | CAY10580 | CAY-10580 | 7-(2-(3-

Specifications & Purity

≥96%, A solution in ethanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥96%

Product Properties

• pKa: pKa: 4.77 (Predicted)
• Ki Data: EP4: Ki= 35 nM; EP2: Ki= 2000 nM; EP1: Ki= 3000 nM; EP3: Ki= >3000 nM; TXA2R: Ki= >13 μM (HEK293 ebna cells )

Names and Identifiers

• Canonical Smiles: CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O
• IUPAC Name: 7-[2-(3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoic acid
• InChIKey: CBWGHEDGUILASE-UHFFFAOYSA-N
• INCHI: 1S/C19H35NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h16-17,21H,2-15H2,1H3,(H,23,24)
• Isomeric SMILES: CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O
• UN Number: 1170
• Packing Group: II
• Molecular Weight: 341.49
• Reaxy-Rn: 1545727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1545727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Hydroxy fatty acids Heterocyclic fatty acids Amino fatty acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Secondary alcohols Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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)

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

PTGDR Tclin Prostanoid DP receptor (1356 Activities)

Discover Target: PTGDR

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 water (2.5 mg/ml at 25° C), PBS (pH 7.2) (~2.5 mg/ml), DMF (~10 mg/ml), DMSO (~10 mg/ml), and ethanol.
• Refractive Index: n20D1.49 (Predicted)
• Boil Point(°C): 78° C
• Molecular Weight: 341.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 341.257 Da
• Monoisotopic Mass: 341.257 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1