grassystatin A

Ligand id: 8674

Name: grassystatin A

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 25
Hydrogen bond donors 8
Rotatable bonds 43
Topological polar surface area 351.81
Molecular weight 1173.69
XLogP 4.24
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Database Links
ChEMBL Ligand CHEMBL567893
PubChem CID 44255320
Search Google for chemical match using the InChIKey JZYWSTGTBRHGTL-BIXXXADNSA-N
Search Google for chemicals with the same backbone JZYWSTGTBRHGTL
Comments
Grassystatin A is a bioactive compound isolated from marine cyanobacteria. It is a potent and selective inhibitor of cathepsin E [1].