RWJ-56423

Ligand id: 9333

Name: RWJ-56423

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 189.74
Molecular weight 446.17
XLogP 0.52
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Synonyms
(2S)-6 [1]
Comments
RWJ-56423 is an inhibitor of human mast cell tryptase (TPSAB1) [1]. Such compounds have therapeutic potential for treating allergic or inflammatory disorders.
Database Links
ChEMBL Ligand CHEMBL256892
GtoPdb PubChem SID 318164852
PubChem CID 5287596
RCSB PDB Ligand ABB
Search Google for chemical match using the InChIKey VXDAVYUFYPFGDX-SNPRPXQTSA-N
Search Google for chemicals with the same backbone VXDAVYUFYPFGDX
Search UniChem for chemical match using the InChIKey VXDAVYUFYPFGDX-SNPRPXQTSA-N
Search UniChem for chemicals with the same backbone VXDAVYUFYPFGDX