MK-0359   Click here for help

GtoPdb Ligand ID: 9852

Synonyms: L-454,560 [1] | L-454560 | MK0359
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MK-0359 is a potent and selective, oral PDE4 inhibitor that has a competitive and reversible mode of interaction. MK-0359 is identified as L-454,560 [1] by citation in [2]. MK-0359 inhibits both the apo- (Mg2+ free) and holoenzyme ((Mg2+-bound) states of PDE4 [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 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 136.85
Molecular weight 587.15
XLogP 6.09
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES Cc1noc(n1)C(=Cc1cccc(c1)c1cc(cc2c1nccc2)C(S(=O)(=O)C)(C)C)c1ccc(cc1)S(=O)(=O)C
Isomeric SMILES Cc1noc(n1)/C(=C/c1cccc(c1)c1cc(cc2c1nccc2)C(S(=O)(=O)C)(C)C)/c1ccc(cc1)S(=O)(=O)C
InChI InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
L-454,560 [1] | L-454560 | MK0359
Database Links Click here for help
BindingDB Ligand 0174022
ChEMBL Ligand CHEMBL372575
GtoPdb PubChem SID 363894146
PubChem CID 9853498
Search Google for chemical match using the InChIKey YYGZHVJDHMMABU-OGLMXYFKSA-N
Search Google for chemicals with the same backbone YYGZHVJDHMMABU
UniChem Compound Search for chemical match using the InChIKey YYGZHVJDHMMABU-OGLMXYFKSA-N
UniChem Connectivity Search for chemical match using the InChIKey YYGZHVJDHMMABU-OGLMXYFKSA-N