barasertib-hQPA   

GtoPdb Ligand ID: 5663

Synonyms: AZD-1152HQPA | AZD2811 [1,3] | INH 34
Compound class: Synthetic organic
Comment: This is the active form of the phosphate pro-drug barasertib. It is an inhibitor of Aurora kinase B [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 128.29
Molecular weight 507.24
XLogP 3.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCN(CCCOc1ccc2c(c1)ncnc2Nc1[nH]nc(c1)CC(=O)Nc1cccc(c1)F)CC
Isomeric SMILES OCCN(CCCOc1ccc2c(c1)ncnc2Nc1[nH]nc(c1)CC(=O)Nc1cccc(c1)F)CC
InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
InChI Key QYZOGCMHVIGURT-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
aurora kinase B Hs Inhibitor Inhibition 8.3 pKd - 2
pKd 8.3 (Kd 4.6x10-9 M) [2]
aurora kinase B Hs Inhibitor Inhibition >9.0 pIC50 - 5
pIC50 >9.0 (IC50 <1x10-9 M) This data refers to Compound 7 in Table 7 of the listed reference. [5]