compound 46 [PMID: 16451062]   Click here for help

GtoPdb Ligand ID: 8355

Compound class: Synthetic organic
Comment: Compound 46 is a modified analogue of ZM447439, with improved affinity for Aurora kinases A and B [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 149.97
Molecular weight 580.23
XLogP 1.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCC1CCN(CC1)CCCOc1cc2ncnc(c2cc1OC)Nc1ncc(s1)CC(=O)Nc1cccc(c1)F
Isomeric SMILES OCC1CCN(CC1)CCCOc1cc2ncnc(c2cc1OC)Nc1ncc(s1)CC(=O)Nc1cccc(c1)F
InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
InChI Key QNJAKUMXJFWQOG-UHFFFAOYSA-N
Bioactivity Comments
Compound 46 failed to inhibit kinase activity in a selectivity panel screen of other kinase enzymes, including 4 serine-threonine kinases and 9 tyrosine kinases [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
aurora kinase A Primary target of this compound Hs Inhibitor Inhibition >9.0 pIC50 - 1
pIC50 >9.0 (IC50 <1x10-9 M) [1]
aurora kinase B Primary target of this compound Hs Inhibitor Inhibition >8.1 pIC50 - 1
pIC50 >8.1 (IC50 <7x10-9 M) [1]