(S)-EF-1520   Click here for help

GtoPdb Ligand ID: 6513

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 105.98
Molecular weight 414.14
XLogP 3.87
No. Lipinski's rules broken 0
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Canonical SMILES CN(C1CCCc2c1c(O)no2)CCC=C(c1sccc1C)c1sccc1C
Isomeric SMILES CN([C@H]1CCCc2c1c(O)no2)CCC=C(c1sccc1C)c1sccc1C
InChI InChI=1S/C22H26N2O2S2/c1-14-9-12-27-20(14)16(21-15(2)10-13-28-21)6-5-11-24(3)17-7-4-8-18-19(17)22(25)23-26-18/h6,9-10,12-13,17H,4-5,7-8,11H2,1-3H3,(H,23,25)/t17-/m0/s1
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
BGT1 Hs Inhibitor Inhibition 3.6 – 4.5 pIC50 -
pIC50 3.6 – 4.5 (IC50 2.5x10-4 – 3.4x10-5 M)
GAT1 Hs Inhibitor Inhibition 3.6 – 3.9 pIC50 -
pIC50 3.6 – 3.9 (IC50 2.5x10-4 – 1.2x10-4 M)