sivelestat   Click here for help

GtoPdb Ligand ID: 6441

Synonyms: Elaspol® | LY544349 | ONO-5046 | Ono-EI-600
Approved drug
sivelestat is an approved drug
Compound class: Synthetic organic
Comment: Some data is linked to salt forms eg sodium tetra hydrate (PubChem CID 23663985).
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 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 147.25
Molecular weight 434.11
XLogP 2.46
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C
Isomeric SMILES OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C
InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
elastase, neutrophil expressed Primary target of this compound Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4.4x10-8 M) [1]