pyrazolone, 1   Click here for help

GtoPdb Ligand ID: 5831

Synonyms: compound 43 [PMID:16697190] [1] | compound 43 [PMID:23160941] [2]
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 67.54
Molecular weight 384.14
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1c(C(C)C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)Cl
Isomeric SMILES O=C(Nc1c(C(C)C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)Cl
InChI InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)
InChI Key PAEBEUZTAPIOIO-UHFFFAOYSA-N
References
1. Bürli RW, Xu H, Zou X, Muller K, Golden J, Frohn M, Adlam M, Plant MH, Wong M, McElvain M et al.. (2006)
Potent hFPRL1 (ALXR) agonists as potential anti-inflammatory agents.
Bioorg Med Chem Lett, 16 (14): 3713-8. [PMID:16697190]
2. He HQ, Liao D, Wang ZG, Wang ZL, Zhou HC, Wang MW, Ye RD. (2013)
Functional characterization of three mouse formyl peptide receptors.
Mol Pharmacol, 83 (2): 389-98. [PMID:23160941]