ERW1041E

Ligand id: 10048

Name: ERW1041E

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 93.12
Molecular weight 460.07
XLogP 3.35
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
quinolin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Comments
ERW1041E is a transglutaminase inhibitor [3]. We drew the structure as depicted in Chrobok et al. (2018) [1], with the indicated stereochemistry (but note that the IUPAC they provide is for the flat structure that is represented by PubChem CID 11619556).
Database Links
BindingDB Ligand 50200156
ChEMBL Ligand CHEMBL219514
GtoPdb PubChem SID 375973236
PubChem CID 16094751
Search Google for chemical match using the InChIKey FDWIPZHANLQVMF-RDJZCZTQSA-N
Search Google for chemicals with the same backbone FDWIPZHANLQVMF
Search UniChem for chemical match using the InChIKey FDWIPZHANLQVMF-RDJZCZTQSA-N
Search UniChem for chemicals with the same backbone FDWIPZHANLQVMF