JNJ-41443532

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

Identification

Generic Name
JNJ-41443532
DrugBank Accession Number
DB12632
Background

JNJ-41443532 has been used in trials studying the basic science and treatment of Diabetes Mellitus, Type 2.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 482.52
Monoisotopic: 482.159946344
Chemical Formula
C22H25F3N4O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Hippuric acids and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Trifluoromethylbenzenes / Benzoyl derivatives / Aralkylamines / Cyclohexanols / Cyclohexylamines / Thiazoles / Tertiary alcohols / Heteroaromatic compounds
show 11 more
Substituents
Alcohol / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0OJB0LES1A
CAS number
1228650-83-6
InChI Key
CFKBNYUHQSQBSX-CYWCHRQTSA-N
InChI
InChI=1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-
IUPAC Name
N-{1-[(1r,4r)-4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl}-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide
SMILES
O[C@]1(CC[C@@H](CC1)N1CC(C1)NC(=O)CNC(=O)C1=CC=CC(=C1)C(F)(F)F)C1=CN=CS1

References

General References
Not Available
PubChem Compound
46208367
PubChem Substance
347828843
ChemSpider
28649447
BindingDB
50400695
ChEMBL
CHEMBL2204263
ZINC
ZINC000141611914

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentType 2 Diabetes Mellitus1
1CompletedBasic ScienceHealthy Volunteers (HV)2

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 Solubility0.00374 mg/mLALOGPS
logP1.75ALOGPS
logP1.58Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.93Chemaxon
pKa (Strongest Basic)6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.56 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity116.71 m3·mol-1Chemaxon
Polarizability46.33 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-001i-0020900000-1169cc0dd885bf17dd05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0190700000-5c7b961a6560e78595ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0150900000-bbe15ceb20b201465643
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uea-1390300000-3408edb83d940cf6abc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2292200000-f9adf6a82df483629ab1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bu4-3390200000-d94df4945ddf48c8e0f0
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]-194.94016
predicted
DeepCCS 1.0 (2019)
[M+H]+197.33571
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.24823
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:20 / Updated at June 12, 2020 16:53