compound 5 {PMID: 24900446]

Ligand id: 8655

Name: compound 5 {PMID: 24900446]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 153.41
Molecular weight 548.16
XLogP 5.61
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
Database Links
ChEMBL Ligand CHEMBL2047313
PubChem CID 18392356
Search Google for chemical match using the InChIKey KKFJNRXJRRYNRJ-VWLOTQADSA-N
Search Google for chemicals with the same backbone KKFJNRXJRRYNRJ
Search UniChem for chemical match using the InChIKey KKFJNRXJRRYNRJ-VWLOTQADSA-N
Search UniChem for chemicals with the same backbone KKFJNRXJRRYNRJ
Comments
Compound 5 is reported to inhibit the serine protease, human kallikrein 6 [1]. Kallikrein 6 inhibitors are being investigated for their potential therapeutic value in treating inflammatory demyelinating diseases such as multiple sclerosis (MS).