compound 14b [PMID: 25742366]

Ligand id: 8684

Name: compound 14b [PMID: 25742366]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 90.62
Molecular weight 436.14
XLogP 4.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-{3-[(1-amino-2-chloroethyl)amino]propyl}-1-{[3-(2-chlorophenyl)phenyl]methyl}-5-hydroxyimidazolidin-2-one
Database Links
PubChem CID 91827386
Search Google for chemical match using the InChIKey TXEBWPPWSVMYOA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TXEBWPPWSVMYOA
Search UniChem for chemical match using the InChIKey TXEBWPPWSVMYOA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone TXEBWPPWSVMYOA
Comments
Compound 14b is reported as an irreversible and selective inhibitor of protein arginine deiminase type III (PADI3) [1].