compound III [PMID: 24080463]

Ligand id: 8825

Name: compound III [PMID: 24080463]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 29
Topological polar surface area 49.88
Molecular weight 670.54
XLogP 8.06
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[4-[3,4-bis[2-(diethylamino)ethoxy]phenyl]butyl]-2-[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine
Database Links
ChEMBL Ligand CHEMBL2442083
PubChem CID 73349604
Search Google for chemical match using the InChIKey QROCYVPJPWZLIK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QROCYVPJPWZLIK
Search UniChem for chemical match using the InChIKey QROCYVPJPWZLIK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QROCYVPJPWZLIK
Comments
Compound III is a survivin (BIRC5) inhibitor such as reported in patent US20110014192 A1 [2]. Compound III is a potential nordihydroguaiaretic acid (NDGA)-based anti-neoplastic agent [1].