compound 1j [PMID: 26314925]   Click here for help

GtoPdb Ligand ID: 8835

Compound class: Synthetic organic
Comment: Compound 1j is the most potent inhibitor of sphingomyelin synthase 1 (SMS1; SGMS1) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 92.88
Molecular weight 502.06
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NCc1ccc(cc1)Br)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Isomeric SMILES O=C(NCc1ccc(cc1)Br)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
InChI InChI=1S/C23H23BrN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
InChI Key CZAFIFBJBFDMTP-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel