MT47-100   

GtoPdb Ligand ID: 8821

Compound class: Synthetic organic
Comment: MT47-100 modulates activity of the AMP-activated protein kinase (AMPK). The direction of modulation depends on the subunit composition of the enzyme. MT47-100 acts as a direct activator of β1 subunit-containing AMPK, and as an allosteric inhibitor of β2 subunit-containing AMPK [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 93.81
Molecular weight 345.1
XLogP 5.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccccc1c1ccc(cc1)c1ccc2c(c1)c(O)c(c(n2)O)O
Isomeric SMILES Oc1ccccc1c1ccc(cc1)c1ccc2c(c1)c(O)c(c(n2)O)O
InChI InChI=1S/C21H15NO4/c23-18-4-2-1-3-15(18)13-7-5-12(6-8-13)14-9-10-17-16(11-14)19(24)20(25)21(26)22-17/h1-11,23,25H,(H2,22,24,26)
InChI Key DMDAXRKDNRQTIF-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel