ilomastat   Click here for help

GtoPdb Ligand ID: 7409

Synonyms: CS 610 | GM 6001
PDB Ligand
Compound class: Synthetic organic
Comment: Ilomastat is a broad-spectrum inhibitor of group M10 and M12 metallopeptidases.
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 5
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 123.32
Molecular weight 388.21
XLogP 1.62
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES ONC(=O)CC(C(=O)NC(C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
Isomeric SMILES ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel