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

CAS: 226954-04-7 Cat. No.: A422719 Molecular Weight: 401.46 EC Number: 110-180-3

GRADE & PURITY 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

Specifications

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

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Translocator protein agonist

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4
• Molecular Weight: 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
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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