NAV

Capadenoson

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

Identification

Generic Name
Capadenoson
DrugBank Accession Number
DB16118
Background

Capadenoson is under investigation in clinical trial NCT00518921 (Capadenoson in Angina Pectoris).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 520.02
Monoisotopic: 519.0590449
Chemical Formula
C25H18ClN5O2S2
Synonyms
  • Capadenoson
External IDs
  • BAY 68-4986
  • BAY-68-4986
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
O519NVW73R
CAS number
544417-40-5
InChI Key
CITWCLNVRIKQAF-UHFFFAOYSA-N
InChI
InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
IUPAC Name
2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILES
NC1=NC(SCC2=CSC(=N2)C2=CC=C(Cl)C=C2)=C(C#N)C(C2=CC=C(OCCO)C=C2)=C1C#N

References

General References
Not Available
ChemSpider
8112117
BindingDB
50003646
ChEMBL
CHEMBL3235279
ZINC
ZINC000043202900

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtrial Fibrillation1
2WithdrawnTreatmentChronic Stable Angina Pectoris1

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 Solubility0.00982 mg/mLALOGPS
logP4.08ALOGPS
logP5.04Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)2.01Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area128.84 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity150.68 m3·mol-1Chemaxon
Polarizability52.63 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-3895b7a439c61fbbc536
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1000920000-6cf2ce23f1ca5e7c78bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0000940000-65cfaf8ca9bfcd23952e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0022900000-954dae7fcf02f35e5645
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0090100000-29818ac8c2634bf7ff37
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9130000000-1f6a6cf21b6c34744b98
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:12 / Updated at February 21, 2021 18:55