compound 3 [PMID: 24900526]

Ligand id: 7868

Name: compound 3 [PMID: 24900526]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 23
Hydrogen bond donors 8
Rotatable bonds 36
Topological polar surface area 355.56
Molecular weight 1076.45
XLogP 6.71
No. Lipinski's rules broken 4

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(4S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-[[(2S)-4-carboxy-2-[[(2S)-4-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Database Links
ChEMBL Ligand CHEMBL2205657
PubChem CID 66560533
Search Google for chemical match using the InChIKey XGNIOZCAZTWXMZ-WCHFFXHOSA-N
Search Google for chemicals with the same backbone XGNIOZCAZTWXMZ
Search UniChem for chemical match using the InChIKey XGNIOZCAZTWXMZ-WCHFFXHOSA-N
Search UniChem for chemicals with the same backbone XGNIOZCAZTWXMZ
Comments
This is an MMP12-specific peptide sequence with the active inhibitor released upon enzyme cleavage as a three-step conversion predrug (this entry) > prodrug compound 5 [PMID: 24900526] > drug compound 1 [PMID: 24900526] [1]