NAV

JNJ-39393406

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

Identification

Generic Name
JNJ-39393406
DrugBank Accession Number
DB11867
Background

JNJ-39393406 has been used in trials studying the treatment and basic science of DEPRESSION, Schizophrenia, Smoking Cessation, Cognition Disorders, and Alzheimer's Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 416.389
Monoisotopic: 416.14084479
Chemical Formula
C19H18F2N6O3
Synonyms
Not Available
External IDs
  • JNJ 39393406
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridyltriazoles
Direct Parent
Pyridyl-1,2,4-triazoles
Alternative Parents
Benzodioxoles / Benzenoids / Triazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Secondary amines / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
1,2,4-triazole / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzodioxole
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T930SOU82P
CAS number
953428-73-4
InChI Key
IURMHZBQEYNQOH-UHFFFAOYSA-N
InChI
InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)
IUPAC Name
3-{3-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)amino]-5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-N,N-dimethylpropanamide
SMILES
CN(C)C(=O)CCN1N=C(NC2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
16755766
PubChem Substance
347828204
ChemSpider
28424208
ChEMBL
CHEMBL3545291
ZINC
ZINC000114666003
Wikipedia
JNJ-39393406

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceSmoking, Cessation2
2CompletedTreatmentDepression1
1CompletedNot AvailableHealthy Volunteers (HV)1
1CompletedTreatmentHealthy Volunteers (HV)2
1TerminatedTreatmentAlzheimer's Disease (AD) / Cognitive Dysfunctions / Schizophrenia1

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 Solubility0.0956 mg/mLALOGPS
logP2.79ALOGPS
logP3.01Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.4Chemaxon
pKa (Strongest Basic)3.84Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.4 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity121.75 m3·mol-1Chemaxon
Polarizability40.15 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-014i-0003900000-30b476784425ecde187a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ba-1039600000-ab6320575e380f92de15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00sj-9101300000-f909633a8bd4b19e9c92
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0933000000-2e302e9be12f8ec29ace
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-4219000000-ce42d2e78506a9e104a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-2957000000-ad4dad06fef0736f450e
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]-189.982
predicted
DeepCCS 1.0 (2019)
[M+H]+192.34
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.15962
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:55 / Updated at June 12, 2020 16:53