compound 5b [PMID: 24900464]   Click here for help

GtoPdb Ligand ID: 8171

Compound class: Synthetic organic
Comment: Compound 5b is one of the analogues designed in a medicinal chemistry study to identify inhibitors of casein kinase 2 (CK2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 110.9
Molecular weight 371.15
XLogP 2.45
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cnn2c1nc(cc2NC1CC1)c1c[nH]c2c1cc(cc2)NC(=O)C
Isomeric SMILES N#Cc1cnn2c1nc(cc2NC1CC1)c1c[nH]c2c1cc(cc2)NC(=O)C
InChI InChI=1S/C20H17N7O/c1-11(28)24-14-4-5-17-15(6-14)16(10-22-17)18-7-19(25-13-2-3-13)27-20(26-18)12(8-21)9-23-27/h4-7,9-10,13,22,25H,2-3H2,1H3,(H,24,28)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
homeodomain interacting protein kinase 2 Hs Inhibitor Inhibition >8.5 pIC50 - 1
pIC50 >8.5 (IC50 <3x10-9 M) [1]
Casein kinase 2 Primary target of this compound Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5x10-9 M) [1]
dual specificity tyrosine phosphorylation regulated kinase 2 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]
glycogen synthase kinase 3 beta Hs Inhibitor Inhibition 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.5x10-7 M) [1]