LEO 29102   Click here for help

GtoPdb Ligand ID: 12724

Synonyms: compound 20 [PMID: 24984230] | LEO-29102 | LEO29102
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LEO 29102 is a phosphodiesterase 4 (PDE4) inhibitor, that was designed as a topical anti-inflammatory agent [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 1
Rotatable bonds 11
Topological polar surface area 86.22
Molecular weight 441.31
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCNC(=O)COC1=C(C(=CC=C1C(=O)CC2=C(C=NC=C2Cl)Cl)OC)OC
Isomeric SMILES O=C(C1=C(OCC(NCCC)=O)C(OC)=C(C=C1)OC)CC2=C(Cl)C=NC=C2Cl
InChI InChI=1S/C20H22Cl2N2O5/c1-4-7-24-18(26)11-29-19-12(5-6-17(27-2)20(19)28-3)16(25)8-13-14(21)9-23-10-15(13)22/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,24,26)
InChI Key HOKIHKLKOZWCRY-UHFFFAOYSA-N
Immunopharmacology Comments
PDE4 inhibitor development as anti-inflammatory drugs is well established, and exemplified by the approval of roflumilast in 2010.