JZP 361 - ≥98% , CAS No.1680193-80-9

CAS: 1680193-80-9 Cat. No.: J287969 Peso molecular: 405.88

GRADE & PURITY ≥98%

Synonyms

[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-1H-1,2,4-triazol-1-ylmethanone | [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanon

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

[4-(8-Chloro-5, 6-dihydro-11H-benzo[5, 6]cyclohepta[1, 2-b]pyridin-11-ylidene)-1-piperidinyl]-1H-1, 2, 4-triazol-1-ylmethanone | [4-(13-chloro-4-azatricyclo[9.4.0.03, 8]pentadeca-1(11), 3(8), 4, 6, 12, 14-hexaen-2-ylidene)piperidin-1-yl]-(1, 2, 4-triazol-1-yl)methanon

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent and selective reversible MAGL inhibitor (IC50= 46 nM). Exhibits 35-fold and 150-fold higher selectivity over human FAAH and ABHD6, respectively (IC50values are 1.79 and 7.24μM, respectively). Displays affinity for H1receptors (pA2= 6.81). Exhibits

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

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772813
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772813
• Sonrisas canónicas: C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)N4C=NC=N4)C5=C1C=CC=N5
• IUPAC Name: [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
• InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
• INCHI: 1S/C22H20ClN5O/c23-18-5-6-19-17(12-18)4-3-16-2-1-9-25-21(16)20(19)15-7-10-27(11-8-15)22(29)28-14-24-13-26-28/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2
• Isómeros SMILES: C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)N4C=NC=N4)C5=C1C=CC=N5
• Peso molecular: 405.88
• Reaxy-Rn: 27977237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27977237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Piperidinecarboxamides Pyridines and derivatives Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - 1-piperidinecarboxamide - Piperidinecarboxamide - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Piperidine - Azole - Heteroaromatic compound - 1,2,4-triazole - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.
• 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)

MGLL Tchem Monoglyceride lipase (8 Activities)

Discover Target: MGLL

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

ABHD12 Tchem Monoacylglycerol lipase ABHD12 (195 Activities)

Discover Target: ABHD12

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

Objetivos asociados (no humanos)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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: 40.59, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.12, Max Conc. mM: 20
• Peso molecular: 405.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 405.136 Da
• Monoisotopic Mass: 405.136 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 645.000
• 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