LEVOSIMENDAN

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Synonyms
Status
Molecule Category Free-form
ATC C01CX08
UNII C6T4514L4E
EPA CompTox DTXSID9046445

Structure

InChI Key WHXMKTBCFHIYNQ-SECBINFHSA-N
Smiles C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
InChI
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12N6O
Molecular Weight 280.29
AlogP 1.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 113.43
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Phosphodiesterase 3 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- 8 - - -
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- 8 - - -

Target Conservation

Protein: Phosphodiesterase 3
Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
Organism : Homo sapiens
Q13370 ENSG00000152270
Protein: Phosphodiesterase 3
Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
Organism : Homo sapiens
Q14432 ENSG00000172572

Cross References

Resources Reference
ChEBI 50567
ChEMBL CHEMBL2051955
DrugBank DB00922
DrugCentral 1576
FDA SRS C6T4514L4E
Human Metabolome Database HMDB0015058
PharmGKB PA164749138
PubChem 3033825
SureChEMBL SCHEMBL83243
ZINC ZINC000003915645
CONTENTS