852A   Click here for help

GtoPdb Ligand ID: 9025

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 852A is a soluble agonist of Toll-like receptor 7 (TLR7) [5]. It has been clinically investigated for potential anti-cancer activity [1-4,6].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 111.28
Molecular weight 361.16
XLogP 2.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1nc2c(n1CCCCNS(=O)(=O)C)c1ccccc1nc2N
Isomeric SMILES CCc1nc2c(n1CCCCNS(=O)(=O)C)c1ccccc1nc2N
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)
InChI Key YZOQZEXYFLXNKA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
Database Links Click here for help
ChEMBL Ligand CHEMBL549344
GtoPdb PubChem SID 315661110
PubChem CID 10309114
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