compound 53 [PMID: 33038794]   Click here for help

GtoPdb Ligand ID: 11960

PDB Ligand
Compound class: Synthetic organic
Comment: This compound is a small molecule activator of STING taht was designed by Curadev Pharma for immunomodulatory potential [2]. It targets a pocket in the protein's transmembrane domain [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.41
Molecular weight 490.11
XLogP 5.94
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cc(F)c(c(c1)F)CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C
Isomeric SMILES Clc1c(CN2C(=O)C(c3ccc(cc23)C(=O)NCc2c(cc(cc2F)F)F)(C)C)c(ccc1)F
InChI InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)
InChI Key OEBVYNULNKSONR-UHFFFAOYSA-N
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
stimulator of interferon response cGAMP interactor 1 Hs Agonist Agonist 6.7 pEC50 - 2
pEC50 6.7 (EC50 1.85x10-7 M) [2]