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JNJ-40346527

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

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Data Packages
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Identification

Generic Name
JNJ-40346527
DrugBank Accession Number
DB12504
Background

JNJ-40346527 has been used in trials studying the treatment of Health and Arthritis, Rheumatoid.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 461.61
Monoisotopic: 461.279075387
Chemical Formula
C27H35N5O2
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
2-heteroaryl carboxamides
Alternative Parents
Pyridines and derivatives / Oxanes / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Nitriles / Dialkyl ethers / Azacyclic compounds / Organic oxides
show 1 more
Substituents
2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonitrile / Cyanide / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3NU609VYNF
CAS number
1142363-52-7
InChI Key
BNVPFDRNGHMRJS-UHFFFAOYSA-N
InChI
InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
IUPAC Name
5-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide
SMILES
CC1(C)CCC(=CC1)C1=C(NC(=O)C2=NC=C(N2)C#N)C=CC(=N1)C1CC(C)(C)OC(C)(C)C1

References

General References
Not Available
PubChem Compound
25230468
PubChem Substance
347828735
ChemSpider
34951020
BindingDB
98634
ChEMBL
CHEMBL3674570
Wikipedia
Colony_stimulating_factor_1_receptor

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentRheumatoid Arthritis1somestatusstop reasonjust information to hide
2TerminatedTreatmentRecurrent Acute Myeloid Leukemia / Refractory Acute Myeloid Leukemia (AML)1somestatusstop reasonjust information to hide
1CompletedTreatmentAdenocarcinoma of Prostate / Stage III Prostate Cancer AJCC v8 / Stage IIIA Prostate Cancer AJCC v8 / Stage IIIB Prostate Cancer AJCC v8 / Stage IIIC Prostate Cancer AJCC v8 / Testosterone Greater Than or Equal to 150 ng/dL1somestatusstop reasonjust information to hide
1CompletedTreatmentHealth1somestatusstop reasonjust information to hide
1TerminatedOtherAlzheimer's Disease (AD) / Mild Cognitive Impairment (MCI)1somestatusstop reasonjust information to hide

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 Solubility0.00687 mg/mLALOGPS
logP5.58ALOGPS
logP4.53Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)5.81Chemaxon
pKa (Strongest Basic)4.19Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.69 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity134.62 m3·mol-1Chemaxon
Polarizability53.55 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03dr-0003900000-c0c1a525d5f4b2b5d717
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2401900000-b9aa1cc9ca32c692802f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-11b9-0002900000-9468628d2cbd3071f055
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vo-4509800000-a6a0030ae0b53240cf39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-4763900000-2d87ed682582915ce562
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9202200000-2be490cdba3791358fd2
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]-209.85597
predicted
DeepCCS 1.0 (2019)
[M+H]+212.25153
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.16405
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:38 / Updated at June 12, 2020 16:53