CYM-5442 - Moligand™ , Agonist of S1P 1 receptor, CAS No.1094042-01-9, Agonist of S1P 1 receptor

CAS: 1094042-01-9 Cat. No.: C412806 Peso molecular: 409.48

GRADE & PURITY Moligand™

Synonyms

DTXSID70648731 | 1-PIPERIDINEBUTANOL, .ALPHA.-(4-(1,1-DIMETHYLETHYL)PHENYL)-4-(HYDROXYDIPHENYLMETHYL)- | CHEBI:188539 | AS-16780 | Q27076958 | AKOS027250728 | N11214 | 2-((4-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)eth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

CYM-5442 CYM-5442 is a potent and selective S1P 1 agonist with EC50 of 1.35 nM.

In vitro

CYM-5442 is a chemically optimized version of an original hit (CYM-5181). CYM-5442 interacts with S1P₁ in a binding pocket separate from key S1P₁ residues Arg¹²⁰ and Glu¹²¹ essential for high-affinity S1P binding and receptor activation.

In vivo

CYM-5442 is a full agonist for induction and maintenance of S1P₁-dependent blood lymphopenia, decreasing B lymphocytes by 65% and T lymphocytes by 85% of vehicle. Induction of CYM-5442 lymphopenia is dose- and time-dependent, requiring serum concentrations in the 50 nM range. In addition, lymphopenia induced by CYM-5442 is reversed by W146 administration or upon pharmacokinetic agonist clearance. Pharmacokinetics in mice also indicates that CYM-5442 partitions significantly in central nervous tissue.

Specifications

Sinónimos

DTXSID70648731 | 1-PIPERIDINEBUTANOL, .ALPHA.-(4-(1, 1-DIMETHYLETHYL)PHENYL)-4-(HYDROXYDIPHENYLMETHYL)- | CHEBI:188539 | AS-16780 | Q27076958 | AKOS027250728 | N11214 | 2-((4-(5-(3, 4-diethoxyphenyl)-1, 2, 4-oxadiazol-3-yl)-2, 3-dihydro-1H-inden-1-yl)amino)eth

Especificaciones y pureza

Moligand™

Mecanismos bioquímicos y fisiológicos

CYM-5442 is a potent and selective S1P₁ agonist with EC50 of 1.35 nM.

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 1 receptor

Nombres e identificadores

• Sonrisas canónicas: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC
• IUPAC Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
• InChIKey: NUIKTBLZSPQGCP-UHFFFAOYSA-N
• INCHI: 1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
• Isómeros SMILES: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC
• WGK Alemania: 3
• CAS alternativo: 1094042-01-9
• Términos de entrada MeSH: 2-(4-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl amino)ethanol;CYM-5442;CYM5442
• Peso molecular: 409.48
• Reaxy-Rn: 21078165
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21078165&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Indanes Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Heteroaromatic compounds 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Indane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Oxacycle - Secondary amine - Azacycle - Alkanolamine - Secondary aliphatic amine - Ether - Alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole 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)

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (3 Activities)

Discover Target: S1PR1

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro Ethanol: mg/mL
• Peso molecular: 409.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 409.2 Da
• Monoisotopic Mass: 409.2 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1