compound 1b [PMID: 9871762]

Ligand id: 8794

Name: compound 1b [PMID: 9871762]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 86.47
Molecular weight 474.2
XLogP 5.79
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
Database Links
ChEMBL Ligand CHEMBL281025
PubChem CID 10457630
Search Google for chemical match using the InChIKey NEIYCJCCYGTVNA-VQHVLOKHSA-N
Search Google for chemicals with the same backbone NEIYCJCCYGTVNA
Search UniChem for chemical match using the InChIKey NEIYCJCCYGTVNA-VQHVLOKHSA-N
Search UniChem for chemicals with the same backbone NEIYCJCCYGTVNA
Comments
Compound 1b is reported to inhibit the cholesterol biosynthesic activity of squalene epoxidase (SQLE) in human HepG2 [1].