BI01383298   Click here for help

GtoPdb Ligand ID: 11242

Synonyms: BI-01383298
Compound class: Synthetic organic
Comment: BI01383298 is a highly potent, selective and irreversible 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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 2227549-00-8 (source: PubChem)
GtoPdb PubChem SID 434122302
PubChem CID 134604213
Search Google for chemical match using the InChIKey VUOYAALVGSMUHC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VUOYAALVGSMUHC
UniChem Compound Search for chemical match using the InChIKey VUOYAALVGSMUHC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VUOYAALVGSMUHC-UHFFFAOYSA-N