compound 7 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3079

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 60.94
Molecular weight 393.04
XLogP 2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Brc1ccc(s1)c1ccc(cc1)C1(O)OCC2N(C1)CCCC2
Isomeric SMILES Brc1ccc(s1)c1ccc(cc1)C1(O)OCC2N(C1)CCCC2
InChI InChI=1S/C18H20BrNO2S/c19-17-9-8-16(23-17)13-4-6-14(7-5-13)18(21)12-20-10-2-1-3-15(20)11-22-18/h4-9,15,21H,1-3,10-12H2
InChI Key NQOYZHHHGSRJGT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-(5-bromothiophen-2-yl)phenyl]-octahydropyrido[2,1-c]morpholin-3-ol
Database Links Click here for help
ChEMBL Ligand CHEMBL460133
GtoPdb PubChem SID 135649723
PubChem CID 44569287
Search Google for chemical match using the InChIKey NQOYZHHHGSRJGT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NQOYZHHHGSRJGT
Search UniChem for chemical match using the InChIKey NQOYZHHHGSRJGT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NQOYZHHHGSRJGT