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

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 |

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

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.

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 4 receptor

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770942
• Canonical Smiles: 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?
• Isomeric 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
• Molecular Weight: 405.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 4.05, Max Conc. mM: 10
• Molecular Weight: 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