compound 1a [PMID: 23597791]   Click here for help

GtoPdb Ligand ID: 8881

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 1a is reported as a small molecule inhibitor of human urea transport protein, UTB (SLC14A1) and may exemplify compounds with a novel diuretic mechanism of action [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 154.11
Molecular weight 455.05
XLogP 4.16
No. Lipinski's rules broken 0
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Canonical SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c1nc(NCc1cccs1)c1c2ccs1
Isomeric SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c1nc(NCc1cccs1)c1c2ccs1
InChI InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Erythrocyte urea transporter Primary target of this compound Hs Inhibitor Inhibition ~8.0 pIC50 - 1
pIC50 ~8.0 (IC50 ~1.1x10-8 M) [1]
Erythrocyte urea transporter Mm Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.5x10-8 M) [1]