compound 14 [PMID: 34333981]   Click here for help

GtoPdb Ligand ID: 11896

Compound class: Synthetic organic
Comment: This is a tool compound that was identified as an inhibitor of several understudied kinases; microtubule affinity regulating kinases 1, 3 and 4 (MARK1/3/4), mitogen-activated protein kinase kinase kinase 9 (MLK1; MAP3K9) and NUAK family kinase 1 (NUAK1) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 90.99
Molecular weight 419.24
XLogP 2.38
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O1CCN(CC1)Cc1cccc(c1)Nc1ncc(c(n1)NCCc1c[nH]cn1)C1CC1
Isomeric SMILES C(Cc1c[nH]cn1)Nc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1
InChI InChI=1S/C23H29N7O/c1-2-17(15-30-8-10-31-11-9-30)12-19(3-1)28-23-26-14-21(18-4-5-18)22(29-23)25-7-6-20-13-24-16-27-20/h1-3,12-14,16,18H,4-11,15H2,(H,24,27)(H2,25,26,28,29)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
microtubule affinity regulating kinase 4 Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 8.08x10-7 M) [1]
microtubule affinity regulating kinase 3 Hs Inhibitor Inhibition 5.4 pIC50 - 1
pIC50 5.4 (IC50 4.015x10-6 M) [1]