compound 11d [DOI: 10.1039/c0md00194e]   Click here for help

GtoPdb Ligand ID: 8197

Compound class: Synthetic organic
Comment: Compound 11d is an analogue assessed in a medicinal chemistry study to identify novel inhibitors of Rho kinase 2 (ROCK2) [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 4
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 105.7
Molecular weight 423.18
XLogP 2.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OCCCOc1cc(ccc1NC(=O)C1COc2c(C1)cc(cc2)OC)c1c[nH]nc1
Isomeric SMILES OCCCOc1cc(ccc1NC(=O)[C@@H]1COc2c(C1)cc(cc2)OC)c1c[nH]nc1
InChI InChI=1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Rho associated coiled-coil containing protein kinase 2 Primary target of this compound Hs Inhibitor Inhibition >9.0 pIC50 - 1
pIC50 >9.0 (IC50 <1x10-9 M) [1]
CDC42 binding protein kinase alpha Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 7.4x10-8 M) [1]