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)
1. Dowling JE, Chuaqui C, Pontz TW, Lyne PD, Larsen NA, Block MH, Chen H, Su N, Wu A, Russell D et al.. (2012)
Potent and Selective Inhibitors of CK2 Kinase Identified through Structure-Guided Hybridization.
ACS Med Chem Lett, 3 (4): 278-83. [PMID:24900464]