BI01383298   Click here for help

GtoPdb Ligand ID: 11242

Synonyms: BI-01383298
Compound class: Synthetic organic
Comment: BI01383298 is a highly potent and selective human sodium-coupled citrate transporter SLC13A5 inhibitor that was developed by Boehringer Ingelheim [2]. It is structurally distinct from SLC13A5's substrate, citrate. BI01383298 is available free-of-charge through Boehringer's opnMe programme or from the Structural Genomics Consortium. This inhibitor is suitable for in vitro experiments.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 74.86
Molecular weight 444.05
XLogP 3.93
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(C1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(c1)Cl)NCc1ccc(cc1)F
Isomeric SMILES O=C(C1CCN(CC1)S(=O)(=O)c1cc(Cl)cc(c1)Cl)NCc1ccc(cc1)F
InChI InChI=1S/C19H19Cl2FN2O3S/c20-15-9-16(21)11-18(10-15)28(26,27)24-7-5-14(6-8-24)19(25)23-12-13-1-3-17(22)4-2-13/h1-4,9-11,14H,5-8,12H2,(H,23,25)
Bioactivity Comments
BI01383298 is selective for SLC13A5 over the closely related family members hSLC13A2 and hSLC13A3, mSLC13A5 and hGlyT2 (SLC6A5; an unrelated transporter that mediates glycine uptake).
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Na+/citrate cotransporter Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.6x10-8 M) [1]