LEO 239652   Click here for help

GtoPdb Ligand ID: 12725

Synonyms: compound 40 [PMID: 33054196] | LEO-239652 | LEO239652
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LEO 239652 is an investigational phosphodiesterase 4 (PDE4) soft-drug [1]. It is inactivated in both the blood and liver, as an approach to promote rapid elimination and minimise systemic adverse (gastrointestinal) effects.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 89.79
Molecular weight 421.45
XLogP 2.29
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)COC(=O)C1(CC1)C2=NN3C(=CC=C(C3=N2)OC)C4=CC5=C(C=C4)C(=O)OC5
Isomeric SMILES O=C1OCC2=C1C=CC(=C2)C=3N4C(=NC(C5(CC5)C(OCC(C)C)=O)=N4)C(=CC3)OC
InChI InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methylpropyl 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
Synonyms Click here for help
compound 40 [PMID: 33054196] | LEO-239652 | LEO239652
Database Links Click here for help
BindingDB Ligand 50548531
CAS Registry No. 1445656-91-6 (source: PubChem)
ChEMBL Ligand CHEMBL4747201
GtoPdb PubChem SID 483123273
PubChem CID 71611998
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UniChem Connectivity Search for chemical match using the InChIKey LUUUHUYQTLUIDG-UHFFFAOYSA-N