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852A , Toll-like receptor 7 agonist, CAS No.A607276, Toll-like receptor 7 agonist
Basic Description
Synonyms
532959-63-0 | PF-4878691 | CPG-52852 | UNII-6PJC3KPK6S | 852A | N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide | 6PJC3KPK6S | CHEMBL549344 | N-(4-(4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl)butyl)methanesulfonamide | N-[4-(4-Amino-2-ethyl-1H
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Toll-like receptor 7 agonist
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
INCHI
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)
InChIKey
YZOQZEXYFLXNKA-UHFFFAOYSA-N
Smiles
CCc1nc2c(n1CCCCNS(=O)(=O)C)c1ccccc1nc2N
Isomeric SMILES
CCC1=NC2=C(N1CCCCNS(=O)(=O)C)C3=CC=CC=C3N=C2N
PubChem CID
10309114
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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