compound III [PMID: 24080463]   Click here for help

GtoPdb Ligand ID: 8825

Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 29
Topological polar surface area 49.88
Molecular weight 670.54
XLogP 7.69
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCOc1cc(CCCCc2ccc(c(c2)OCCN(CC)CC)OCCN(CC)CC)ccc1OCCN(CC)CC)CC
Isomeric SMILES CCN(CCOc1cc(CCCCc2ccc(c(c2)OCCN(CC)CC)OCCN(CC)CC)ccc1OCCN(CC)CC)CC
InChI InChI=1S/C40H70N4O4/c1-9-41(10-2)25-29-45-37-23-21-35(33-39(37)47-31-27-43(13-5)14-6)19-17-18-20-36-22-24-38(46-30-26-42(11-3)12-4)40(34-36)48-32-28-44(15-7)16-8/h21-24,33-34H,9-20,25-32H2,1-8H3
InChI Key QROCYVPJPWZLIK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[4-[3,4-bis[2-(diethylamino)ethoxy]phenyl]butyl]-2-[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine
Database Links Click here for help
ChEMBL Ligand CHEMBL2442083
GtoPdb PubChem SID 252827482
PubChem CID 73349604
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