LP-360924   Click here for help

GtoPdb Ligand ID: 8773

Compound class: Synthetic organic
Comment: LP-360924 is reported as a surrogate agonist of GPR139 [1]. LP-360924 and the GPR139 antagonist LP-471756 are useful tool compounds for further investigation of GPR139 function.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 171.65
Molecular weight 562.22
XLogP 2.4
No. Lipinski's rules broken 2
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Canonical SMILES COCCCNc1nc(Nc2nc(c(s2)C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)nc(n1)OC
Isomeric SMILES COCCCNc1nc(Nc2nc(c(s2)C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)nc(n1)OC
InChI InChI=1S/C26H30N10O3S/c1-38-17-7-12-27-22-31-23(33-25(32-22)39-2)34-26-30-19(18-8-4-3-5-9-18)20(40-26)21(37)35-13-15-36(16-14-35)24-28-10-6-11-29-24/h3-6,8-11H,7,12-17H2,1-2H3,(H2,27,30,31,32,33,34)
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Molecular structure representations generated using Open Babel