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

CAS: 226954-04-7 Cat. No.: A422719 분자식: C₂₃H₂₃N₅O₂ 분자량: 401.46 EC 번호: 110-180-3

등급 & 순도 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

사양

동의어

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

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

AGONIST

작동 메커니즘

Translocator protein agonist

제품 특성

ALogP

2.6

이름과 식별자

Pubchem Sid

528763015

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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