CYM 50308 - Moligand™, ≥97% , Agonist of S1P 4 receptor, CAS No.1345858-76-5, Agonist of S1P 4 receptor

CAS: 1345858-76-5 Cat. No.: C286878 Peso molecular: 405.46 PubChem CID: 49835928

GRADE & PURITY Moligand™, ≥97%

Synonyms

(2Z,5Z)-5-[[1-(2,4-Difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-2-[(2-methoxyethyl)imino]-3-methyl-4-thiazolidinone | (2Z,5Z)-5-((1-(2,4-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-((2-methoxyethyl)imino)-3-methylthiazolidin-4-one |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(2Z, 5Z)-5-[[1-(2, 4-Difluorophenyl)-2, 5-dimethyl-1H-pyrrol-3-yl]methylene]-2-[(2-methoxyethyl)imino]-3-methyl-4-thiazolidinone | (2Z, 5Z)-5-((1-(2, 4-difluorophenyl)-2, 5-dimethyl-1H-pyrrol-3-yl)methylene)-2-((2-methoxyethyl)imino)-3-methylthiazolidin-4-one |

Especificaciones y pureza

Moligand™, ≥97%

Mecanismos bioquímicos y fisiológicos

Potent and selective sphingosine-1-phosphate receptor 4 (S1P4) agonist (EC50values are 56 nM and 2100 nM for S1P4and S1P5receptors, respectively). Displays no activity at S1P1, S1P2and S1P3receptors at concentrations up to 25μM.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of S1P 4 receptor

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504770942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770942
• Sonrisas canónicas: CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)C=C3C(=O)N(C(=NCCOC)S3)C
• IUPAC Name: (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
• InChIKey: BKQZKTRCUAWRHT-ONBPWHQPSA-N
• INCHI: 1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3/b18-10-,23-20?
• Isómeros SMILES: CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)/C=C\3/C(=O)N(C(=NCCOC)S3)C
• PubChem CID: 49835928
• Peso molecular: 405.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Fluorobenzenes Aryl fluorides Thiazolidines Heteroaromatic compounds Tertiary amines Isothioureas Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiazolidine - Amino acid or derivatives - Isothiourea - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Objetivos asociados (humanos)

S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (2 Activities)

Discover Target: S1PR4

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

S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

Discover Target: S1PR4

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

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

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

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)

Discover Target: S1PR2

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)

Discover Target: S1PR5

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 4.05, Max Conc. mM: 10
• Peso molecular: 405.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 405.132 Da
• Monoisotopic Mass: 405.132 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 645.000
• 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