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.
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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 74.86
Molecular weight 444.05
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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)
InChI Key VUOYAALVGSMUHC-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel