AS408   Click here for help

GtoPdb Ligand ID: 11074

PDB Ligand
Compound class: Synthetic organic
Comment: Allosteric modulator of the β2-adrenergic receptor.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 63.83
Molecular weight 314.02
XLogP 3.73
No. Lipinski's rules broken 0
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Canonical SMILES Brc1ccc2c(c1)c(N)nc(n2)Nc1ccccc1
Isomeric SMILES Brc1ccc2c(c1)c(N)nc(n2)Nc1ccccc1
InChI InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)
Bioactivity Comments
AS408 stabilizesan inactive conformation of the β2AR, and acts as a negative allosteric modulator for agonists and positive allosteric modulator for inverse agonists. Therefore, while AS408 is a NAM for agonist binding, G-protein activation and arrestin recruitment, AS408 is a modest PAM for binding to inverse agonists [1].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β2-adrenoceptor N/A Allosteric modulator - - - - 1