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
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).
Database Links
ChEMBL Ligand CHEMBL2047313
GtoPdb PubChem SID 252166855
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