PF-4878691(3M-852A) - Moligand™,≥99% , CAS No.532959-63-0

CAS: 532959-63-0 Cat. No.: P649084 分子式: C₁₇H₂₃N₅O₂S 分子量: 361.46

GRADE & PURITY Moligand™, ≥99%

Synonyms

GTPL9025 | MS-25728 | N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide | SCHEMBL483385 | HY-100176 | N-(4-(4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl)butyl)methanesulfonamide | N-(4-{4-AMINO-2-ETHYL-1H-IMIDAZO[4,5-C]QUINOLIN-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

PF-4878691 (3M-852A) is an active TLR7 agonist. PF-4878691 has the innate immune response activity, antiviral efficacy against HCV, and can be used for the research of cancer.

Specifications

同義語

GTPL9025 | MS-25728 | N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide | SCHEMBL483385 | HY-100176 | N-(4-(4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl)butyl)methanesulfonamide | N-(4-{4-AMINO-2-ETHYL-1H-IMIDAZO[4,5-C]QUINOLIN-

仕様と純度

Moligand™,≥99%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

純度

≥99%

製品の性質

ALogP

1.9

名前と識別子

カノニカル・スマイル

CCC1=NC2=C(N1CCCCNS(=O)(=O)C)C3=CC=CC=C3N=C2N

IUPAC Name

N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide

InChIKey

YZOQZEXYFLXNKA-UHFFFAOYSA-N

INCHI

1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

異性体SMILES

CCC1=NC2=C(N1CCCCNS(=O)(=O)C)C3=CC=CC=C3N=C2N

代替CAS番号

532959-63-0

MeSH用語

852A compound;N-(4-(4-amino-2-ethyl-1H-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide;N-(4-(4-amino-2-ethyl-1H-imidazo(4,5c)quinolin-1-yl)butyl)methanesulfonamide;PF-04878691;S 32865;S-32865;S32865;toll-like receptor 7 agonist 852A

分子量

361.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Imidazoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Imidazoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoquinolines
• Alternative Parents: Aminoquinolines and derivatives Imidazo-[4,5-c]pyridines Aminopyridines and derivatives Organosulfonamides Organic sulfonamides N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazoquinoline - Aminoquinoline - Imidazopyridine - Imidazo-[4,5-c]pyridine - Aminopyridine - N-substituted imidazole - Pyridine - Organic sulfonic acid amide - Imidolactam - Benzenoid - Organosulfonic acid amide - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Azacycle - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Primary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
• 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

関連ターゲット（人間）

TLR7 Tclin Toll-like receptor 7 (0 Activities)

Discover Target: TLR7

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

Homo sapiens (32628 Activities)

Explore this target

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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

Hepatitis C virus (23859 Activities)

Explore this target

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

Tlr7 Toll-like receptor 7 (174 Activities)

Discover Target: Tlr7

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 19.23 mg/mL (53.20 mM; Need ultrasonic)
• 分子量: 361.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 361.157 Da
• Monoisotopic Mass: 361.157 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 538.000
• 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