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

Identification

Name
JNJ-37822681
Accession Number
DB12579
Type
Small Molecule
Groups
Investigational
Description

JNJ-37822681 has been used in trials studying the treatment of Schizophrenia.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
GJB2URS7NJ
CAS number
935776-74-2
Weight
Average: 372.343
Monoisotopic: 372.137337378
Chemical Formula
C17H17F5N4
InChI Key
UVUYWJWYRLJHEN-UHFFFAOYSA-N
InChI
InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
IUPAC Name
N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine
SMILES
FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
AD(2) dopamine receptor
antagonist
Human
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
DeutetrabenazineThe risk or severity of adverse effects can be increased when JNJ-37822681 is combined with Deutetrabenazine.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16058752
PubChem Substance
347828801
ChemSpider
17218470
BindingDB
50003063
ChEMBL
CHEMBL3234237

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSchizophrenic Disorders2

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 Solubility0.0446 mg/mLALOGPS
logP4.24ALOGPS
logP3.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)17.74ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.05 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.37 m3·mol-1ChemAxon
Polarizability33.39 Å3ChemAxon
Number of Rings3ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Benzylpiperidines
Direct Parent
N-benzylpiperidines
Alternative Parents
Phenylmethylamines / Benzylamines / Fluorobenzenes / Aralkylamines / Aminopyridazines / Imidolactams / Aryl fluorides / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds
show 3 more
Substituents
N-benzylpiperidine / Benzylamine / Phenylmethylamine / Aminopyridazine / Fluorobenzene / Halobenzene / Aralkylamine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Yes
Actions
Antagonist
General Function
Potassium channel regulator activity
Specific Function
Dopamine receptor whose activity is mediated by G proteins which inhibit adenylyl cyclase.
Gene Name
DRD2
Uniprot ID
P14416
Uniprot Name
D(2) dopamine receptor
Molecular Weight
50618.91 Da
References
  1. Langlois X, Megens A, Lavreysen H, Atack J, Cik M, te Riele P, Peeters L, Wouters R, Vermeire J, Hendrickx H, Macdonald G, De Bruyn M: Pharmacology of JNJ-37822681, a specific and fast-dissociating D2 antagonist for the treatment of schizophrenia. J Pharmacol Exp Ther. 2012 Jul;342(1):91-105. doi: 10.1124/jpet.111.190702. Epub 2012 Apr 6. [PubMed:22490380]

Drug created on October 20, 2016 17:00 / Updated on August 02, 2018 06:40