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

CAS: 532959-63-0 Cat. No.: P649084 Molecular Weight: 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

Overview

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

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-

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥99%

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CCC1=NC2=C(N1CCCCNS(=O)(=O)C)C3=CC=CC=C3N=C2N
• Alternate CAS: 532959-63-0
• MeSH Entry Terms: 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
• Molecular Weight: 361.46

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Hepatitis C virus (23859 Activities)

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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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 19.23 mg/mL (53.20 mM; Need ultrasonic)
• Molecular Weight: 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