compound 12d [PMID: 33821636]   Click here for help

GtoPdb Ligand ID: 11505

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 12d is a boronic acid-containing agent that was designed as a selective inhibitor of the AAA+ ATPase, LONP1 [1]. It provides a tool compound that is suitable for investigating LONP1 biology in vitro. Compound 12d has negligible activity at the 20S proteasome.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 124.44
Molecular weight 398.21
XLogP 1.43
No. Lipinski's rules broken 1
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Canonical SMILES CCC[C@H](C(=O)N[C@H](B(O)O)CCCc1ccccc1)NC(=O)c1cnccn1
Isomeric SMILES CCC[C@H](C(=O)N[C@H](B(O)O)CCCc1ccccc1)NC(=O)c1cnccn1
InChI InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1