compound 4 [PMID: 22533316]   

GtoPdb Ligand ID: 6712

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 53.6
Molecular weight 430.07
XLogP 6.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C=CCN(CCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C
Isomeric SMILES C=CCN(CCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C
InChI InChI=1S/C21H23BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-10-11-19-20(15-18)26-23-21(19)16-6-8-17(22)9-7-16/h3,6-11,15H,1,4-5,12-14H2,2H3
InChI Key PDHRIPJKNGUCJP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylbutan-1-amine
Database Links
ChEMBL Ligand CHEMBL516921
GtoPdb PubChem SID 178103323
PubChem CID 22314173
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