AT-56 - Moligand™, 10mM in DMSO , Inhibitor of L-PGDS, CAS No.162640-98-4, Inhibitor of L-PGDS

CAS: 162640-98-4 Cat. No.: A421981 Fórmula: C₂₅H₂₇N₅ Peso molecular: 397.52

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BCP08667 | J-009959 | EX-A272 | FT-0700233 | MFCD18086874 | 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | AS-16433 | AKOS024457667 | 1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

BCP08667 | J-009959 | EX-A272 | FT-0700233 | MFCD18086874 | 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | AS-16433 | AKOS024457667 | 1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e 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.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of L-PGDS

Nomes e identificadores

• Pubchem Sid: 528763164
• Sorrisos canónicos: 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)
• SMILES isoméricas: C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
• WGK Alemanha: 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
    • 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
• Descrição: 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

Alvos associados (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)

Propriedades químicas e físicas

• 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