RXP470.1

Ligand id: 7812

Name: RXP470.1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 20
Topological polar surface area 249.03
Molecular weight 816.1
XLogP 5.04
No. Lipinski's rules broken 4

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Database Links
ChEMBL Ligand CHEMBL507420
PubChem CID 44580458
RCSB PDB Ligand R47
Search Google for chemical match using the InChIKey PTUCPHGSAFOJAU-MGONOCMRSA-N
Search Google for chemicals with the same backbone PTUCPHGSAFOJAU
Search UniChem for chemical match using the InChIKey PTUCPHGSAFOJAU-MGONOCMRSA-N
Search UniChem for chemicals with the same backbone PTUCPHGSAFOJAU
SynPHARM 80658 (in complex with MMP12)
Comments
RXP470.1 is a potent and selective MMP-12 inhibitor (Ki 0.24 nM) and 3D structure 4GQL [1]. In 2011 it was reported to reduce atherosclerotic plaque development in apolipoprotein E-knockout mice [2]. A 2014 papert used RXP470.1 to indicate that inhibiting extracellular MMP-12 could be a new avenue for antiviral treatments [3]. There are multiple stereoisomers in PubChem but the structure chosen connects the paper with the PDB structure and the assay data