YM976   Click here for help

GtoPdb Ligand ID: 5292

Synonyms: YM 976 | YM-976
Compound class: Synthetic organic
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 0
Rotatable bonds 3
Topological polar surface area 47.78
Molecular weight 313.1
XLogP 4.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCc1ccc2c(n1)n(CC)c(=O)nc2c1cccc(c1)Cl
Isomeric SMILES CCc1ccc2c(n1)n(CC)c(=O)nc2c1cccc(c1)Cl
InChI InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3
InChI Key MNHXYNNKDDXKNP-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
phosphodiesterase 4A Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.01x10-9 M) [1]
Ligand mentioned in the following text fields