JNJ-39393406
Star0
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
- Weight
- Average: 416.389
Monoisotopic: 416.14084479 - Chemical Formula
- C19H18F2N6O3
- Synonyms
- Not Available
- External IDs
- JNJ 39393406
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 16755766
- PubChem Substance
- 347828204
- ChemSpider
- 28424208
- ChEMBL
- CHEMBL3545291
- ZINC
- ZINC000114666003
- Wikipedia
- JNJ-39393406
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Basic Science Smoking, Cessation 2 2 Completed Treatment Depression 1 1 Completed Not Available Healthy Volunteers (HV) 1 1 Completed Treatment Healthy Volunteers (HV) 2 1 Terminated Treatment Alzheimer's Disease (AD) / Cognitive Dysfunctions / Schizophrenia 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
Property Value Source Water Solubility 0.0956 mg/mL ALOGPS logP 2.79 ALOGPS logP 3.01 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 3.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.75 m3·mol-1 Chemaxon Polarizability 40.15 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0003900000-30b476784425ecde187a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ba-1039600000-ab6320575e380f92de15 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00sj-9101300000-f909633a8bd4b19e9c92 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0933000000-2e302e9be12f8ec29ace Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-4219000000-ce42d2e78506a9e104a9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-2957000000-ad4dad06fef0736f450e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.982 predictedDeepCCS 1.0 (2019) [M+H]+ 192.34 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.15962 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:55 / Updated at June 12, 2020 16:53