(S)-23 [PMID: 27933945]   Click here for help

GtoPdb Ligand ID: 9796

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound (S)-23 is a γ-lactam sulfone type PLA2-G7 (Lp-PLA2) inhibitor [3]. It is less lipophilic than the clinically evaluated inhibitor, darapladib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 95.85
Molecular weight 394.14
XLogP 2.41
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cc(OCCN2CC(CC2=O)C2(C)CCS(=O)(=O)CC2)ccc1F
Isomeric SMILES N#Cc1cc(OCCN2C[C@@H](CC2=O)C2(C)CCS(=O)(=O)CC2)ccc1F
InChI InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1
Immunopharmacology Comments
PLA2-G7 inhibitors exhibit anti-inflammatory properties that may be relevant in conditions other than atherosclerosis that also have an inflammatory component [1-2].