NAV

JNJ-39220675

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

Identification

Generic Name
JNJ-39220675
DrugBank Accession Number
DB12929
Background

JNJ-39220675 has been used in trials studying the treatment of Allergic Rhinitis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 369.44
Monoisotopic: 369.185255188
Chemical Formula
C21H24FN3O2
Synonyms
Not Available
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Pyridinecarboxylic acids and derivatives / Phenoxy compounds / Phenol ethers / Fluorobenzenes / 1,4-diazepanes / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives
show 4 more
Substituents
1,4-diazepane / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
41WC0AZ27V
CAS number
959740-39-7
InChI Key
IQOWHZHNGJXGHG-UHFFFAOYSA-N
InChI
InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
IUPAC Name
1-cyclobutyl-4-[6-(4-fluorophenoxy)pyridine-3-carbonyl]-1,4-diazepane
SMILES
FC1=CC=C(OC2=CC=C(C=N2)C(=O)N2CCCN(CC2)C2CCC2)C=C1

References

General References
Not Available
PubChem Compound
24771368
PubChem Substance
347829074
ChemSpider
25034389
BindingDB
50321467
ChEMBL
CHEMBL1171754
ZINC
ZINC000053298428

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR)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 Solubility0.205 mg/mLALOGPS
logP3.55ALOGPS
logP3.11Chemaxon
logS-3.3ALOGPS
pKa (Strongest Basic)8.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area45.67 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity102.27 m3·mol-1Chemaxon
Polarizability38.97 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/MSsplash10-00di-0009000000-bb747a252d85b2e6609f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0009000000-c0f0101e006d4520fe57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-dfd4a10a0ca1caeec78a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-10b7024aa41db5a8e08a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bc-1269000000-d3f773ed469a90770f75
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0295-0694000000-4e258fa48b05b3520808
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]-187.953
predicted
DeepCCS 1.0 (2019)
[M+H]+190.31099
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.3055
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:21 / Updated at June 12, 2020 16:53