compound 35 [PMID: 20684608]   

GtoPdb Ligand ID: 8209

Compound class: Synthetic organic
Comment: Compound 35 is reported in [1] as a novel inhibitor of Rho kinases.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 91.51
Molecular weight 475.26
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)CC(NC2)C(=O)Nc1ccc(cc1OCC1CCN(CC1)C)c1c[nH]nc1
Isomeric SMILES COc1ccc2c(c1)C[C@@H](NC2)C(=O)Nc1ccc(cc1OCC1CCN(CC1)C)c1c[nH]nc1
InChI InChI=1S/C27H33N5O3/c1-32-9-7-18(8-10-32)17-35-26-13-19(22-15-29-30-16-22)4-6-24(26)31-27(33)25-12-21-11-23(34-2)5-3-20(21)14-28-25/h3-6,11,13,15-16,18,25,28H,7-10,12,14,17H2,1-2H3,(H,29,30)(H,31,33)/t25-/m1/s1
InChI Key GFWDPXHTWJXOEI-RUZDIDTESA-N
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Molecular structure representations generated using Open Babel