AC 5216 - Moligand™, 10mM in DMSO , Translocator protein agonist, CAS No.226954-04-7, Translocator protein agonist

CAS: 226954-04-7 Cat. No.: A422719 Fórmula: C₂₃H₂₃N₅O₂ Peso molecular: 401.46 Número EC: 110-180-3

CALIDAD & PUREZA Moligand™, 10mM in DMSO

Synonyms

OG837L732J | BDBM50266889 | Emapunil (AC 5216) | Emapunil(AC-5216) | N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)ethanamide | N-benzyl-N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-acetamide | DTXSID30995036 | Emapunil [INN] | S

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificaciones

Sinónimos

OG837L732J | BDBM50266889 | Emapunil (AC 5216) | Emapunil(AC-5216) | N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)ethanamide | N-benzyl-N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-acetamide | DTXSID30995036 | Emapunil [INN] | S

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Ligand of translocator protein (TSPO, peripheral benzodiazepine receptor). Exhibits high affinity for TSPO in rat whole brain (Ki= 0.297 nM), and high potency against human and rat glial TSPO (IC50values are 2.73 and 3.04 nM respectively). Displays no not

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Translocator protein agonist

Propiedades del producto

ALogP

2.6

Nombres e identificadores

Pubchem Sid

528763015

Sonrisas canónicas

CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4

IUPAC Name

N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide

InChIKey

NBMBIEOUVBHEBM-UHFFFAOYSA-N

INCHI

1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

Isómeros SMILES

CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4

Peso molecular

401.46

Reaxy-Rn

10198575

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10198575&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: Pyrimidines and pyrimidine derivatives N-substituted imidazoles Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinone - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Urea - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole 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)

TSPO Tchem Putative peripheral benzodiazepine receptor-related protein (1 Activities)

Discover Target: TSPO

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

TSPO Tchem Translocator protein (3 Activities)

Discover Target: TSPO

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

TSPO Tchem Translocator protein (484 Activities)

Discover Target: TSPO

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

HEK-293T (167025 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Tspo Peripheral-type benzodiazepine receptor (243 Activities)

Discover Target: Tspo

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

• Peso molecular: 401.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 401.185 Da
• Monoisotopic Mass: 401.185 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 602.000
• 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