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.
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 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
SMILES / InChI / InChIKey
Click here for help
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)
InChI Key XIMITGPWYYFUQF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-5-(hexyl-methylamino)-4-oxopentanoic acid
Synonyms Click here for help
compound 4sx [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL1184755
GtoPdb PubChem SID 252166854
PubChem CID 9851134
Search Google for chemical match using the InChIKey XIMITGPWYYFUQF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XIMITGPWYYFUQF
Search UniChem for chemical match using the InChIKey XIMITGPWYYFUQF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XIMITGPWYYFUQF