X14   Click here for help

GtoPdb Ligand ID: 13170

Compound class: Synthetic organic
Comment: X14 is a small-molecule that interacts with PD-L1 and inhibits its interaction with its receptor PD-1 [1]. It is a structural derivative of BMS-202. Small molecules like these are proposed as an alternative immunotherapy modality to anti-PD-1 or anti-PD-L1 monoclonals.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 62.13
Molecular weight 426.87
XLogP 1.6
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC(=C(C=C1)F)C2=C(C(=CC=C2)COC3=CC=C4CN(CCC4=N3)CC(=O)O)Cl
InChI InChI=1S/C23H20ClFN2O3/c24-23-16(4-3-6-18(23)17-5-1-2-7-19(17)25)14-30-21-9-8-15-12-27(13-22(28)29)11-10-20(15)26-21/h1-9H,10-14H2,(H,28,29)
Selectivity at ligand targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
programmed cell death 1 ligand 1 Hs Inhibitor Binding 7.8 pKd - 1
pKd 7.8 (Kd 1.462x10-8 M) [1]
programmed cell death 1 ligand 1 Mm Inhibitor Binding 6.4 pKd - 1
pKd 6.4 (Kd 3.92x10-7 M) [1]
programmed cell death 1 ligand 1 Hs Inhibitor Binding 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.573x10-8 M) [1]
Description: Potency of inhibiting PD-1/PD-L1 interaction.