compound 8 [PMID: 17480064]   Click here for help

GtoPdb Ligand ID: 8763

Synonyms: PHA-767491 [2]
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 8 is reported in [1] as an inhibitor of mitogen-activated protein kinase-activated protein kinase 2 (MK-2; MAPKAPK2). Montagnoli et al. (2008) report the antitumour activity of this compound [2].
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 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 57.78
Molecular weight 213.09
XLogP 1.01
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C1NCCc2c1cc([nH]2)c1ccncc1
Isomeric SMILES O=C1NCCc2c1cc([nH]2)c1ccncc1
InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel