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

GtoPdb Ligand ID: 11156

Compound class: Synthetic organic
Comment: Kidney Urea Transporter UT-A1 inhibitor.
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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 8
Topological polar surface area 116.09
Molecular weight 523.11
XLogP 7.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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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
InChI Key JTZBKOVVHITLRP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-2-methoxy-N-[4-({1-propyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl}oxy)phenyl]benzene-1-sulfonamide
Database Links Click here for help
GtoPdb PubChem SID 434122216
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