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 Formule: C₂₅H₂₇N₅ Poids moléculaire: 397.52

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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- Afficher plus

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of L-PGDS

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

488197697

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
    • Classe Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 19.88, Max Conc. mM: 50
• Poids moléculaire: 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