MILRINONE

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Synonyms
Status
Molecule Category Free-form
ATC C01CE02
UNII JU9YAX04C7
EPA CompTox DTXSID5023324

Structure

InChI Key PZRHRDRVRGEVNW-UHFFFAOYSA-N
Smiles Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChI
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N3O
Molecular Weight 211.22
AlogP 1.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- 210-860 - 150 29.27-95
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- 210-860 - 150 29.27-91.67
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 22.22-93
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 740 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
700 360-360 - - 34
Cavia porcellus
- 300-730 - - 22.22-93
Homo sapiens
- 100-860 - 150 29.27-95
Oryctolagus cuniculus
- - - - 60.5
Rattus norvegicus
- 122-930 - - -
Sus scrofa
- 740-843 - - -

Cross References

Resources Reference
ChEBI 50693
ChEMBL CHEMBL189
DrugBank DB00235
DrugCentral 1809
FDA SRS JU9YAX04C7
Human Metabolome Database HMDB0014380
Guide to Pharmacology 5225
KEGG C07224
PDB MIL
PharmGKB PA164749171
PubChem 4197
SureChEMBL SCHEMBL36947
ZINC ZINC000009224016
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