AT-56 - Moligand™, ≥98%(HPLC) , Inhibitor of L-PGDS, CAS No.162640-98-4, Inhibitor of L-PGDS

CAS: 162640-98-4 Cat. No.: A167714 Fórmula: C₂₅H₂₇N₅ Peso molecular: 397.52

CALIDAD & PUREZA Moligand™, ≥98%(HPLC)

Synonyms

4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine|1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine|AT 56|AT56|AT-56|4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetraazol-5-yl)butyl]piperidine|1-(4-(2H-tetrazol-5-yl)butyl)-4-(5H-dibenzo[a,d][7]annulen-5-ylidene)piperidine|Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | 1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine | AT 56 | AT56 | AT-56 | 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetraazol-5-yl)butyl]piperidine | 1-(4-(2H-tetrazol-5-yl)butyl)-4-(5H- Show more

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Orally active inhibitor of lipocalin-type prostaglandin D synthase (L-PGDS) (Ki= 75μM, IC50= 95μM). Inhibits the production of PGD2from PGH2in vitro, with no effect on PGE2or PGF2αproduction.

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

INHIBITOR

Mecanismo de acción

Inhibitor of L-PGDS

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

488197697

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197697

Sonrisas canónicas

C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5

IUPAC Name

1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

InChIKey

LQNGMDUIRLSESZ-UHFFFAOYSA-N

INCHI

1S/C25H27N5/c1-3-9-22-19(7-1)12-13-20-8-2-4-10-23(20)25(22)21-14-17-30(18-15-21)16-6-5-11-24-26-28-29-27-24/h1-4,7-10,12-13H,5-6,11,14-18H2,(H,26,27,28,29)

Isómeros SMILES

C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5

WGK Alemania

3

Peso molecular

397.52

Reaxy-Rn

27683406

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27683406&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Aralkylamines Piperidines Tetrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Aralkylamine - Piperidine - Heteroaromatic compound - Tetrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• 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)

PTGDS Tchem Prostaglandin-H2 D-isomerase (1 Activities)

Discover Target: PTGDS

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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 19.88, Max Conc. mM: 50
• Peso molecular: 397.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 397.227 Da
• Monoisotopic Mass: 397.227 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 591.000
• 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