Simendan

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Simendan
Accession Number
DB12286
Type
Small Molecule
Groups
Investigational
Description

Simendan is under investigation in clinical trial NCT00527059 (Renal Effects of Levosimendan in Patients Admitted With Acute Decompensated Heart Failure).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
349552KRHK
CAS number
131741-08-7
Weight
Average: 280.291
Monoisotopic: 280.10725903
Chemical Formula
C14H12N6O
InChI Key
WHXMKTBCFHIYNQ-UHFFFAOYSA-N
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)
IUPAC Name
1-cyano-N-[4-(6-hydroxy-4-methyl-4,5-dihydropyridazin-3-yl)phenyl]methanecarbohydrazonoyl cyanide
SMILES
CC1CC(O)=NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
AbexinostatThe risk or severity of QTc prolongation can be increased when Simendan is combined with Abexinostat.
AcebutololThe risk or severity of QTc prolongation can be increased when Acebutolol is combined with Simendan.
AceprometazineThe risk or severity of QTc prolongation can be increased when Aceprometazine is combined with Simendan.
AcetyldigitoxinAcetyldigitoxin may increase the arrhythmogenic activities of Simendan.
AcetyldigoxinThe risk or severity of QTc prolongation can be increased when Acetyldigoxin is combined with Simendan.
AcrivastineThe risk or severity of QTc prolongation can be increased when Acrivastine is combined with Simendan.
AdenosineThe risk or severity of QTc prolongation can be increased when Adenosine is combined with Simendan.
AgmatineAgmatine may increase the arrhythmogenic activities of Simendan.
AjmalineThe risk or severity of QTc prolongation can be increased when Ajmaline is combined with Simendan.
AlfuzosinThe risk or severity of QTc prolongation can be increased when Alfuzosin is combined with Simendan.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
60867
PubChem Substance
347828554
ChemSpider
54851
ChEMBL
CHEMBL313136
Wikipedia
Levosimendan

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.126 mg/mLALOGPS
logP2.87ALOGPS
logP2.58ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.76ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.92 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.15 m3·mol-1ChemAxon
Polarizability28.68 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylhydrazines
Direct Parent
Phenylhydrazines
Alternative Parents
Pyridazinones / Nitriles / Hydrazones / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Phenylhydrazine / Pyridazinone / Pyridazine / Carboxylic acid derivative / Hydrazone / Carbonitrile / Nitrile / Organoheterocyclic compound / Azacycle / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:50 / Updated on June 04, 2019 07:35