compound 2-13-1 [PMID: 24900824]   Click here for help

GtoPdb Ligand ID: 8112

Compound class: Synthetic organic
Comment: This BUB1 (BUB1 mitotic checkpoint serine/threonine kinase) inhibitor compound was developed as a potential antineoplastic and was granted patent protection in 2013 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 163.36
Molecular weight 551.18
XLogP 2.08
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1cnccc1Nc1nc(ncc1OCCS(=O)(=O)C)c1nn(c2c1CCC2)Cc1ccccc1F
Isomeric SMILES NC(=O)c1cnccc1Nc1nc(ncc1OCCS(=O)(=O)C)c1nn(c2c1CCC2)Cc1ccccc1F
InChI InChI=1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
BUB1 mitotic checkpoint serine/threonine kinase Hs Inhibitor Inhibition 7.5 pIC50 - 1
pIC50 7.5 (IC50 3x10-8 M) [1]