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
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
Database Links
ChEMBL Ligand CHEMBL507420
GtoPdb PubChem SID 223366143
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)