NAV

DU125530

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

Identification

Generic Name
DU125530
DrugBank Accession Number
DB16040
Background

DU125530 is under investigation in clinical trial NCT01119430 (Fluoxetine Versus Fluoxetine Plus DU125530 in Major Depressive Disorder).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 491.99
Monoisotopic: 491.1281698
Chemical Formula
C23H26ClN3O5S
Synonyms
Not Available
External IDs
  • DU 125530
  • DU-125530
  • DU125530
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Pharmacology

Indication

Not Available

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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
ZB05V621UD
CAS number
161611-99-0
InChI Key
LYXKFNHUJJDTIA-UHFFFAOYSA-N
InChI
InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
IUPAC Name
2-{4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl}-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
SMILES
ClC1=CC(N2CCN(CCCCN3C(=O)C4=C(C=CC=C4)S3(=O)=O)CC2)=C2OCCOC2=C1

References

General References
Not Available
ChemSpider
8024212
BindingDB
85079
ChEMBL
CHEMBL79261

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentMajor Depressive Disorder (MDD)1

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 Solubility0.0741 mg/mLALOGPS
logP2.99ALOGPS
logP3.12Chemaxon
logS-3.8ALOGPS
pKa (Strongest Basic)7.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area79.39 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity127.13 m3·mol-1Chemaxon
Polarizability51.35 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0006-0002900000-6512a4b10395ed089255
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-0000900000-57b5274e74836ff95476
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0001900000-37a743de2c4034119ba2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-057l-1002900000-b27a78eaa49297e4b7c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05cr-0952200000-55a3545887aee435b4b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ec-2333900000-e19a41be1941ba6b2296
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35