M826   Click here for help

GtoPdb Ligand ID: 8654

Synonyms: compound 4sx [1]
Compound class: Synthetic organic
Comment: The structure and function of M826 is reported by Han et al. (2005) [1]. M826 inhibits the activity of human recombinant caspase in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 172.55
Molecular weight 575.34
XLogP 3.82
No. Lipinski's rules broken 1
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Canonical SMILES CCCCCCN(CC(=O)C(NC(=O)C(n1cc(nc(c1=O)NCc1nonc1C)C(C)(C)C)CC)CC(=O)O)C
Isomeric SMILES CCCCCCN(CC(=O)C(NC(=O)C(n1cc(nc(c1=O)NCc1nonc1C)C(C)(C)C)CC)CC(=O)O)C
InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)
1. Han Y, Giroux A, Colucci J, Bayly CI, Mckay DJ, Roy S, Xanthoudakis S, Vaillancourt J, Rasper DM, Tam J et al.. (2005)
Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors.
Bioorg Med Chem Lett, 15 (4): 1173-80. [PMID:15686936]