MK-0873

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Synonyms
Status
Molecule Category Free-form
UNII K4KAC9XCCO
EPA CompTox DTXSID80198191

Structure

InChI Key JJWKQXNHYDJXKF-UHFFFAOYSA-N
Smiles O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChI
InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18N4O3
Molecular Weight 422.44
AlogP 2.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 90.93
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Phosphodiesterase 4 inhibitor INHIBITOR ClinicalTrials PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- 5.1-190 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- 5.1-190 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4C
- 5.1-190 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D
- 5.1-190 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 65
Homo sapiens
- 5.1-190 - - -
Ovis aries
- - - - 84
Rattus norvegicus
- 64 - - -
Saimiri sciureus
- 23 - - -

Target Conservation

Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
Organism : Homo sapiens
P27815 ENSG00000065989
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4B
Organism : Homo sapiens
Q07343 ENSG00000184588
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4C
Organism : Homo sapiens
Q08493 ENSG00000105650
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Organism : Homo sapiens
Q08499 ENSG00000113448

Cross References

Resources Reference
ChEMBL CHEMBL485629
DrugBank DB13029
FDA SRS K4KAC9XCCO
Guide to Pharmacology 9853
PubChem 9919680
SureChEMBL SCHEMBL4950462
ZINC ZINC000034027294
CONTENTS