LEVOSIMENDAN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C01CX08
UNII: C6T4514L4E

Structure
InChI Key WHXMKTBCFHIYNQ-SECBINFHSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Phosphodiesterase 3 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO1 subfamily
- - - - 85
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO3 subfamily
- - - - 85
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - - - 74
Enzyme Kinase
- - - - 74
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- 8 - - -
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- 8 - - -
Enzyme Transferase
- - - - 2.206
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -74.4-14.87
Other cytosolic protein
- - 100000 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
ST Elevation Myocardial Infarction 3 D000072657 ClinicalTrials
Shock 3 D012769 ClinicalTrials
Amyotrophic Lateral Sclerosis 3 D000690 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials
Ischemic Attack, Transient 2 D002546 ClinicalTrials
Hemorrhage 2 D006470 ClinicalTrials
Heart Diseases 2 D006331 ClinicalTrials
Shock, Septic 2 D012772 ClinicalTrials
Hernias, Diaphragmatic, Congenital 2 D065630 ClinicalTrials
Acute Kidney Injury 2 D058186 ClinicalTrials
Muscular Diseases 2 D009135 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Coronary Disease 2 D003327 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 141505-33-1
ChEBI 50567
ChEMBL CHEMBL2051955
DrugBank DB00922
DrugCentral 1576
EPA CompTox DTXSID9046445
FDA SRS C6T4514L4E
Human Metabolome Database HMDB15058
PharmGKB PA164749138
PubChem 3033825
SureChEMBL SCHEMBL83243
ZINC ZINC000003915645
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