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
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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)
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TLR7 Hs Agonist Agonist 5.6 pEC50 - 5
pEC50 5.6 (EC50 2.657x10-6 M) [5]
TLR7 Mm Agonist Agonist 5.2 pEC50 - 5
pEC50 5.2 (EC50 6.224x10-6 M) [5]