tozasertib   

GtoPdb Ligand ID: 5718

Synonyms: MK 0457 | VX 680 | VX-680
Compound class: Synthetic organic
Comment: Tozasertib is a potent inhibitor of all three members of the Aurora kinase family [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 127.37
Molecular weight 464.21
XLogP 3.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)Nc1[nH]nc(c1)C
Isomeric SMILES CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)Nc1[nH]nc(c1)C
InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChI Key GCIKSSRWRFVXBI-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: 2,5

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(E255K)-phosphorylated Hs Inhibitor Inhibition 8.5 pKd
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(H396P)-phosphorylated Hs Inhibitor Inhibition 8.5 pKd
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(H396P)-nonphosphorylated Hs Inhibitor Inhibition 8.5 pKd
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(Q252H)-nonphosphorylated Hs Inhibitor Inhibition 8.4 pKd
aurora kinase A AURKA Hs Inhibitor Inhibition 8.4 pKd
ABL proto-oncogene 2, non-receptor tyrosine kinase ABL2 Hs Inhibitor Inhibition 8.4 pKd
fms related receptor tyrosine kinase 3 FLT3(N841I) Hs Inhibitor Inhibition 8.4 pKd
fms related receptor tyrosine kinase 3 FLT3(K663Q) Hs Inhibitor Inhibition 8.3 pKd
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(M351T)-phosphorylated Hs Inhibitor Inhibition 8.3 pKd
aurora kinase C AURKC Hs Inhibitor Inhibition 8.2 pKd
Displaying the top 10 targets  View all targets in screen »
EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx


Reference: 1,3

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
ret proto-oncogene Ret/RET Hs Inhibitor Inhibition 3.9
aurora kinase B Aurora-B/Aurora B Hs Inhibitor Inhibition 4.9
aurora kinase A Aurora-A/Aurora A Hs Inhibitor Inhibition 5.2
ABL proto-oncogene 2, non-receptor tyrosine kinase Arg/ABL2(ARG) Hs Inhibitor Inhibition 5.7
neurotrophic receptor tyrosine kinase 3 nd/TRKC Hs Inhibitor Inhibition 6.0
neurotrophic receptor tyrosine kinase 1 TrkA/TRKA Hs Inhibitor Inhibition 6.5
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 6.7
LCK proto-oncogene, Src family tyrosine kinase Lck/LCK Hs Inhibitor Inhibition 12.3
ABL proto-oncogene 1, non-receptor tyrosine kinase Abl/ABL1 Hs Inhibitor Inhibition 13.8
mitogen-activated protein kinase kinase kinase kinase 5 nd/KHS(MAP4K5) Hs Inhibitor Inhibition 18.3
Displaying the top 10 targets  View all targets in screen »