compound 8e [PMID: 23044371]   

GtoPdb Ligand ID: 8780

Compound class: Synthetic organic
Comment: Compound 8e inhibits sentrin/SUMO-specific peptidase 1 (SENP1) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 81.7
Molecular weight 499.12
XLogP 6.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)NC(=O)c1cccc(c1)OCc1ccccc1
Isomeric SMILES Clc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)NC(=O)c1cccc(c1)OCc1ccccc1
InChI InChI=1S/C29H22ClNO5/c30-24-13-9-21(10-14-24)27(32)19-36-29(34)22-11-15-25(16-12-22)31-28(33)23-7-4-8-26(17-23)35-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H,31,33)
InChI Key CYKYMBAFNWGXGM-UHFFFAOYSA-N
References
1. Chen Y, Wen D, Huang Z, Huang M, Luo Y, Liu B, Lu H, Wu Y, Peng Y, Zhang J. (2012)
2-(4-Chlorophenyl)-2-oxoethyl 4-benzamidobenzoate derivatives, a novel class of SENP1 inhibitors: Virtual screening, synthesis and biological evaluation.
Bioorg. Med. Chem. Lett., 22 (22): 6867-70. [PMID:23044371]