LY 393558 - ≥97%(HPLC) , CAS No.271780-64-4

CAS: 271780-64-4 Cat. No.: L288635 Peso molecular: 546.68

GRADE & PURITY ≥97%(HPLC)

Synonyms

1-[2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-6-methylsulfonyl-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazine 2,2-dioxide | LY 393558 | 1-[2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl]-3,4-dihydro-3-(1-methylethyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

1-[2-[4-(6-Fluoro-1H-indol-3-yl)-3, 6-dihydro-2H-pyridin-1-yl]ethyl]-6-methylsulfonyl-3-propan-2-yl-4H-2lambda6, 1, 3-benzothiadiazine 2, 2-dioxide | LY 393558 | 1-[2-[4-(6-Fluoro-1H-indol-3-yl)-3, 6-dihydro-1(2H)-pyridinyl]ethyl]-3, 4-dihydro-3-(1-methylethyl)

Especificaciones y pureza

≥97%(HPLC)

Mecanismos bioquímicos y fisiológicos

Dual 5-HT1B/1Dreceptor antagonist (pKBvalues are 9.05 and 8.98 respectively) and 5-HT re-uptake inhibitor (pIC50= 8.48). Potently antagonizes terminal autoreceptor activityin vitroand increases extracellular 5-HT levels above those evoked byfluoxetinein v

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.

Tipo de acción

ANTAGONIST

Pureza

≥97%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)N1CC2=C(C=CC(=C2)S(=O)(=O)C)N(S1(=O)=O)CCN3CCC(=CC3)C4=CNC5=C4C=CC(=C5)F
• IUPAC Name: 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-6-methylsulfonyl-3-propan-2-yl-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
• InChIKey: QUSLYAPLTMMCFE-UHFFFAOYSA-N
• INCHI: 1S/C26H31FN4O4S2/c1-18(2)31-17-20-14-22(36(3,32)33)5-7-26(20)30(37(31,34)35)13-12-29-10-8-19(9-11-29)24-16-28-25-15-21(27)4-6-23(24)25/h4-8,14-16,18,28H,9-13,17H2,1-3H3
• Isómeros SMILES: CC(C)N1CC2=C(C=CC(=C2)S(=O)(=O)C)N(S1(=O)=O)CCN3CCC(=CC3)C4=CNC5=C4C=CC(=C5)F
• Peso molecular: 546.68
• Reaxy-Rn: 9304080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9304080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Sulfuric acid diamides Substituted pyrroles Hydropyridines Benzenoids Aryl fluorides Sulfones Heteroaromatic compounds Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl fluoride - Aryl halide - Hydropyridine - Sulfuric acid diamide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Organic sulfuric acid or derivatives - Pyrrole - Sulfone - Sulfonyl - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Amine - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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 (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

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: Solvent:DMSO, Max Conc. mg/mL: 54.67, Max Conc. mM: 100
• Peso molecular: 546.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 546.177 Da
• Monoisotopic Mass: 546.177 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1070.000
• 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