compound 3 [PMID: 22533316]   

GtoPdb Ligand ID: 6711

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 73.83
Molecular weight 448.08
XLogP 5.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCN(CCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)CC
Isomeric SMILES OCCN(CCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)CC
InChI InChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
InChI Key XHOKJNHLSGAYJL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol
Database Links
ChEMBL Ligand CHEMBL1186807
GtoPdb PubChem SID 178103322
PubChem CID 10138707
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