compound 1 [Gotteland et al., 1997]   

GtoPdb Ligand ID: 6722

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 68.95
Molecular weight 443.14
XLogP 6.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN(Cc1cccc(c1)OCc1scc(c1)c1cscc1)CC#Cc1ccccc1
Isomeric SMILES CCN(Cc1cccc(c1)OCc1scc(c1)c1cscc1)CC#Cc1ccccc1
InChI InChI=1S/C27H25NOS2/c1-2-28(14-7-11-22-8-4-3-5-9-22)18-23-10-6-12-26(16-23)29-19-27-17-25(21-31-27)24-13-15-30-20-24/h3-6,8-10,12-13,15-17,20-21H,2,14,18-19H2,1H3
InChI Key GZVZWBOHPHLQFU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl(3-phenylprop-2-yn-1-yl)[(3-{[4-(thiophen-3-yl)thiophen-2-yl]methoxy}phenyl)methyl]amine
Database Links
ChEMBL Ligand CHEMBL16178
GtoPdb PubChem SID 178103333
PubChem CID 44270471
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