compound 1j [PMID: 26314925]

Ligand id: 8835

Name: compound 1j [PMID: 26314925]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 92.88
Molecular weight 502.06
XLogP 6.4
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(4-bromophenyl)methyl]-2-{4-[(2-phenylethyl)sulfamoyl]phenoxy}acetamide
Database Links
GtoPdb PubChem SID 252827492
PubChem CID 91938094
Search Google for chemical match using the InChIKey CZAFIFBJBFDMTP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CZAFIFBJBFDMTP
Search UniChem for chemical match using the InChIKey CZAFIFBJBFDMTP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CZAFIFBJBFDMTP
Comments
Compound 1j is the most potent inhibitor of sphingomyelin synthase 1 (SMS1; SGMS1) reported in [1].