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
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 A Hs Inhibitor Inhibition 8.4 pKd - 2
pKd 8.4 (Kd 3.9x10-9 M) [2]
aurora kinase A Hs Inhibitor Inhibition 9.2 pKi - 4
pKi 9.2 (Ki 6x10-10 M) [4]
aurora kinase C Hs Inhibitor Inhibition 8.3 pKi - 4
pKi 8.3 (Ki 4.6x10-9 M) [4]
aurora kinase B Hs Inhibitor Inhibition 7.7 pKi - 4
pKi 7.7 (Ki 1.8x10-8 M) [4]