compound 8ay [PMID: 29589443]   Click here for help

GtoPdb Ligand ID: 11156

Compound class: Synthetic organic
Comment: Kidney Urea Transporter UT-A1 inhibitor.
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 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 116.09
Molecular weight 523.11
XLogP 7.46
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCCc1nnc2n1c1ccccc1nc2Oc1ccc(cc1)NS(=O)(=O)c1cc(Cl)ccc1OC
Isomeric SMILES CCCc1nnc2n1c1ccccc1nc2Oc1ccc(cc1)NS(=O)(=O)c1cc(Cl)ccc1OC
InChI InChI=1S/C25H22ClN5O4S/c1-3-6-23-28-29-24-25(27-19-7-4-5-8-20(19)31(23)24)35-18-12-10-17(11-13-18)30-36(32,33)22-15-16(26)9-14-21(22)34-2/h4-5,7-15,30H,3,6H2,1-2H3
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Kidney urea transporter Rn Inhibitor Inhibition ~6.8 pIC50 - 1
pIC50 ~6.8 (IC50 ~1.5x10-7 M) [1]
Erythrocyte urea transporter Rn Inhibitor Inhibition ~5.7 pIC50 - 1
pIC50 ~5.7 (IC50 ~2x10-6 M) [1]