NAV

GW-406381

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

Identification

Generic Name
GW-406381
DrugBank Accession Number
DB12009
Background

GW-406381 has been used in trials studying the treatment of Pain, Trauma, Neurodynia, Dental Pain, and Hyperalgesia, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 393.46
Monoisotopic: 393.114712658
Chemical Formula
C21H19N3O3S
Synonyms
Not Available
External IDs
  • GW 406381
  • GW-406381
  • GW406381
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Pyridazines and derivatives / Sulfones / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonyl group / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5Y869C2THE
CAS number
221148-46-5
InChI Key
NXMZBNYLCVTRGB-UHFFFAOYSA-N
InChI
InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
IUPAC Name
2-(4-ethoxyphenyl)-3-(4-methanesulfonylphenyl)pyrazolo[1,5-b]pyridazine
SMILES
CCOC1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=C(C=C1)S(C)(=O)=O

References

General References
Not Available
PubChem Compound
9832687
PubChem Substance
347828327
ChemSpider
8008415
BindingDB
50153982
ChEMBL
CHEMBL364804
ZINC
ZINC000000583671

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentDental Pain / Surgery, Dental1
3CompletedTreatmentOsteoarthritis of the Knee1
3CompletedTreatmentRheumatoid Arthritis1
1CompletedTreatmentHyperalgesia / Neurodynia / Pain / Trauma1
1CompletedTreatmentPain1

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 Solubility0.00249 mg/mLALOGPS
logP3.64ALOGPS
logP3.45Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)19.69Chemaxon
pKa (Strongest Basic)0.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area73.56 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity120.02 m3·mol-1Chemaxon
Polarizability41.88 Å3Chemaxon
Number of Rings4Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-695d9af44de6401722f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-5e111c9d0cda4d83f3a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-ce9eee64720e8b8d86ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2019000000-cabfefb72fda44cd1e58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0609-0097000000-d4df193100e8bcacc64e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ki-6239000000-5f535efcc7c7e3ad1703
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]-214.3498399
predicted
DarkChem Lite v0.1.0
[M-H]-187.11601
predicted
DeepCCS 1.0 (2019)
[M+H]+214.9384399
predicted
DarkChem Lite v0.1.0
[M+H]+189.474
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.5933399
predicted
DarkChem Lite v0.1.0
[M+Na]+195.84845
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:10 / Updated at June 12, 2020 16:53