CYM 5520 - Moligand™, ≥99%(HPLC) , Agonist of S1P 2 receptor, CAS No.1449747-00-5, Agonist of S1P 2 receptor

CAS: 1449747-00-5 Cat. No.: C287402 Formula: C₂₁H₁₉N₃O₂ Molecular Weight: 345.39 EC Number: 808-535-9

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

E71601 | HY-100953 | 1449747-00-5 | 1-(2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carbonitrile | EX-A4979 | CYM 5520 | AKOS027470179 | NCGC00402238-03 | A899257 | pyrrol-3-yl)-2-oxo-ethyl]-6-oxo- | ZHC74700 | AC-36598

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

CYM-5520 has been used as a sphingosine 1-phosphate receptor 2 (S1pr2) agonist in pancreatic adenocarcinoma cell line (CFPAC-1).

Application：

CYM-5520 is a specific, noncompetitive allosteric agonist of sphingosine 1-phosphate receptor 2 (S1PR2; EC50 = 1.0 μM). The compound CYM-5520 does not show any agonsit activity towards S1PR1, S1PR3, S1PR4 or S1PR5.

CYM-5520 mediates phosphorylation of transcription factor p65. It upregulates trabecular number, thickness as well as tibial bone volume density in osteoblasts.

Specifications

Synonyms

E71601 | HY-100953 | 1449747-00-5 | 1-(2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carbonitrile | EX-A4979 | CYM 5520 | AKOS027470179 | NCGC00402238-03 | A899257 | pyrrol-3-yl)-2-oxo-ethyl]-6-oxo- | ZHC74700 | AC-36598

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Selective S1P2allosteric agonist (EC50= 0.48μM). Selective for S1P2receptors over a panel of 29 other receptors and transporters.

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.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of S1P 2 receptor

Purity

≥99%(HPLC)

Names and Identifiers

Pubchem Sid

504769967

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769967

Canonical Smiles

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C#N

IUPAC Name

1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carbonitrile

InChIKey

FMYGNANMYYHBSU-UHFFFAOYSA-N

INCHI

1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C#N

Molecular Weight

345.39

Reaxy-Rn

23944389

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23944389&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Aryl alkyl ketones Pyridinones Dihydropyridines Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Aryl alkyl ketone - Aryl ketone - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Lactam - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
• 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)

S1PR2 Tchem Sphingosine 1-phosphate receptor 2 (0 Activities)

Discover Target: S1PR2

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 34.54, Max Conc. mM: 100
• Molecular Weight: 345.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 345.148 Da
• Monoisotopic Mass: 345.148 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 666.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1