NAV

JNJ-40411813

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

Identification

Generic Name
JNJ-40411813
DrugBank Accession Number
DB12059
Background

JNJ-40411813 has been used in trials studying the treatment and basic science of Confusion, Schizophrenia, Perceptual Disorders, and Major Depressive Disorder.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 344.88
Monoisotopic: 344.1655411
Chemical Formula
C20H25ClN2O
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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Dialkylarylamines / Pyridinones / Dihydropyridines / Aralkylamines / Aminopyridines and derivatives / Benzene and substituted derivatives / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Lactams
show 5 more
Substituents
Amine / Aminopyridine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Dialkylarylamine / Dihydropyridine
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
612BYT76F3
CAS number
1127498-03-6
InChI Key
HYOGJHCDLQSAHX-UHFFFAOYSA-N
InChI
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
IUPAC Name
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)-1,2-dihydropyridin-2-one
SMILES
CCCCN1C=CC(N2CCC(CC2)C2=CC=CC=C2)=C(Cl)C1=O

References

General References
Not Available
PubChem Compound
25195461
PubChem Substance
347828368
ChemSpider
28424210
BindingDB
50051408
ChEMBL
CHEMBL3337527
ZINC
ZINC000059047060
PDBe Ligand
HZR
Wikipedia
ADX-71149
PDB Entries
7e9g / 8jd3 / 8jd5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMajor Depressive Disorder (MDD)1
2CompletedTreatmentPartial-Onset Seizures1
2CompletedTreatmentSchizophrenia1
1CompletedNot AvailableHealthy Volunteers (HV)3
1CompletedBasic ScienceConfusion / Perceptual Disorders / 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 Solubility0.0429 mg/mLALOGPS
logP4.3ALOGPS
logP4.28Chemaxon
logS-3.9ALOGPS
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity102.01 m3·mol-1Chemaxon
Polarizability39.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-0002-0009000000-c963739a2597d8839b6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0019000000-51e071ef20cb2e2701b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0936000000-4faee5a44b3699454060
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-11408c5604ef4e665a8c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2009000000-d130853bebbf0a646615
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07bf-3598000000-3da9cd537c6dda22c006
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]-179.42474
predicted
DeepCCS 1.0 (2019)
[M+H]+181.78273
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.87587
predicted
DeepCCS 1.0 (2019)

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