compound 31 [PMID: 20936789]   

GtoPdb Ligand ID: 8180

Compound class: Synthetic organic
Comment: Compound 31 is a derivative designed to aid the identification of structural elements of the binding pocket of NIMA-related kinase 2 (NEK2) which determine selectivity of inhibitor binding [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 120.03
Molecular weight 416.21
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CCC(C(C1C)C)C(=O)O)N
Isomeric SMILES COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CC[C@H]([C@H]([C@H]1C)C)C(=O)O)N
InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
InChI Key YPKLAWUGDWZBMV-OUCADQQQSA-N
References
1. Whelligan DK, Solanki S, Taylor D, Thomson DW, Cheung KM, Boxall K, Mas-Droux C, Barillari C, Burns S, Grummitt CG et al.. (2010)
Aminopyrazine inhibitors binding to an unusual inactive conformation of the mitotic kinase Nek2: SAR and structural characterization.
J. Med. Chem., 53 (21): 7682-98. [PMID:20936789]