compound 7b [PMID: 17583500]

Ligand id: 8828

Name: compound 7b [PMID: 17583500]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 35.58
Molecular weight 515.27
XLogP 8.64
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[2-(2-chlorophenyl)ethyl]-4-[[3-(2-methylphenyl)piperidin-1-yl]methyl]-N-pyrrolidin-3-ylbenzamide
Database Links
ChEMBL Ligand CHEMBL391935
PubChem CID 44433047
Search Google for chemical match using the InChIKey PHVXTQIROLEEDB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PHVXTQIROLEEDB
Search UniChem for chemical match using the InChIKey PHVXTQIROLEEDB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PHVXTQIROLEEDB
Comments
Compound 7b is the most potent inhibitor of membrane-bound transcription factor peptidase, site 1 (MBTPS1) reported in [2]. PF-429242 (compound 1u; PubChem CID 23661637) is also reported, and although this has lower potency against enzyme activity it has favourble drug-like qualities and is active in vivo [1].