B3C

Ligand id: 7859

Name: B3C

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 189.48
Molecular weight 777.37
XLogP 9.84
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1,1-dihydroxyhexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
Synonyms
compound 23 [PMID: 18752942] [1]
Database Links
PubChem CID 24892831
Search Google for chemical match using the InChIKey KGNDCEVUMONOKF-UGPLYTSKSA-N
Search Google for chemicals with the same backbone KGNDCEVUMONOKF
Search UniChem for chemical match using the InChIKey KGNDCEVUMONOKF-UGPLYTSKSA-N
Search UniChem for chemicals with the same backbone KGNDCEVUMONOKF
Comments
This compound was developed by Novartis Institute as an inhibitor of protease, serine, 8 (PRSS8/prostasin), which acts as an activator of the epithelial sodium channel ENa. Inhibition of such activators may target cystic fibrosis [1]. 257 analogues are included in patent WO2007137080, but without inhibition data.