LC52-0332   Click here for help

GtoPdb Ligand ID: 12980

Compound class: Synthetic organic
Comment: LC52-0332 is a chemerin receptor 1 (CMKLR1) antagonist [1]. It was identified as a hit compound and used as a scaffold for the design the optimised oral antagonist S-26d [PMID: 37883692].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 79.2
Molecular weight 442.51
XLogP 3.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)N1C2=C(C=CC(=C2)COC3=CC=C(C=C3)[C@H](C)C(=O)C(=O)O)C(=N1)C4=CC=CC=C4
Isomeric SMILES CC(C)N1N=C(C2=C1C=C(COC3=CC=C(C=C3)[C@H](C)C(=O)C(O)=O)C=C2)C4=CC=CC=C4
InChI InChI=1S/C27H26N2O4/c1-17(2)29-24-15-19(9-14-23(24)25(28-29)21-7-5-4-6-8-21)16-33-22-12-10-20(11-13-22)18(3)26(30)27(31)32/h4-15,17-18H,16H2,1-3H3,(H,31,32)/t18-/m0/s1
InChI Key NNGTYHAZCPUAKB-SFHVURJKSA-N
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Molecular structure representations generated using Open Babel