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

Large-scale screening data

DiscoveRx KINOMEscan® screen
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 2,7

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
mitogen-activated protein kinase kinase 5 MEK5 Hs Inhibitor Inhibition 8.6 pKd
fms related receptor tyrosine kinase 3 FLT3(K663Q) Hs Inhibitor Inhibition 8.4 pKd
aurora kinase C AURKC Hs Inhibitor Inhibition 8.4 pKd
aurora kinase B AURKB Hs Inhibitor Inhibition 8.3 pKd
KIT proto-oncogene, receptor tyrosine kinase KIT(V559D,T670I) Hs Inhibitor Inhibition 8.1 pKd
fms related receptor tyrosine kinase 3 FLT3 Hs Inhibitor Inhibition 8.1 pKd
KIT proto-oncogene, receptor tyrosine kinase KIT(V559D) Hs Inhibitor Inhibition 7.8 pKd
KIT proto-oncogene, receptor tyrosine kinase KIT Hs Inhibitor Inhibition 7.8 pKd
KIT proto-oncogene, receptor tyrosine kinase KIT(L576P) Hs Inhibitor Inhibition 7.5 pKd
platelet derived growth factor receptor alpha PDGFRA Hs Inhibitor Inhibition 7.4 pKd
Displaying the top 10 targets  View all targets in screen »