compound 1b [PMID: 9871762]   Click here for help

GtoPdb Ligand ID: 8794

Compound class: Synthetic organic
Comment: Compound 1b is reported to inhibit the cholesterol biosynthesic activity of squalene epoxidase (SQLE) in human HepG2 [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 11
Topological polar surface area 86.47
Molecular weight 474.2
XLogP 4.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(Cc1cccc(c1)OCCN(S(=O)(=O)c1cccs1)C)CC=CC#CC(C)(C)C
Isomeric SMILES CCN(Cc1cccc(c1)OCCN(S(=O)(=O)c1cccs1)C)C/C=C/C#CC(C)(C)C
InChI InChI=1S/C25H34N2O3S2/c1-6-27(16-9-7-8-15-25(2,3)4)21-22-12-10-13-23(20-22)30-18-17-26(5)32(28,29)24-14-11-19-31-24/h7,9-14,19-20H,6,16-18,21H2,1-5H3/b9-7+
InChI Key NEIYCJCCYGTVNA-VQHVLOKHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
Database Links Click here for help
ChEMBL Ligand CHEMBL281025
GtoPdb PubChem SID 252827452
PubChem CID 10457630
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