NAV

Simendan

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

Identification

Generic Name
Simendan
DrugBank Accession Number
DB12286
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 280.291
Monoisotopic: 280.10725903
Chemical Formula
C14H12N6O
Synonyms
  • Simendan
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AcebutololAcebutolol may increase the arrhythmogenic activities of Simendan.
AcetyldigitoxinAcetyldigitoxin may increase the arrhythmogenic activities of Simendan.
AcrivastineThe risk or severity of QTc prolongation can be increased when Acrivastine is combined with Simendan.
AdenosineAdenosine may increase the arrhythmogenic activities of Simendan.
AjmalineAjmaline may increase the arrhythmogenic activities of Simendan.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteromonocyclic compound / Azacycle / Carbonitrile / Carbonyl group / Carboxylic acid derivative / Hydrazone / Hydrocarbon derivative / Nitrile / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
349552KRHK
CAS number
131741-08-7
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0ue9-2490000000-54b4fec5d91ff9f42303
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-53088453cd327d899d0b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-1836551f6b79718565d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-83db3637e8804b7b13f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9160000000-9aeb23a46263a66884ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0080-0940000000-e35c1469ee5dabe36755
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5950000000-e37fabcf7411c665b729
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.42007
predicted
DeepCCS 1.0 (2019)
[M+H]+166.77808
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.87123
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:50 / Updated at February 21, 2021 18:53