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)
Bioactivity Comments
Note that the hydrochloride salt may be used experimentally.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Caspase 3 Primary target of this compound Hs Inhibitor Inhibition 8.3 pKi - 1
pKi 8.3 (Ki 5x10-9 M) [1]
Caspase 7 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.3x10-8 M) [1]
Caspase 1 Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5x10-8 M) [1]
Caspase 5 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2x10-7 M) [1]
Caspase 4 Hs Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 3x10-7 M) [1]