JNJ-41443532
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 46208367
- PubChem Substance
- 347828843
- ChemSpider
- 28649447
- BindingDB
- 50400695
- ChEMBL
- CHEMBL2204263
- ZINC
- ZINC000141611914
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Type 2 Diabetes Mellitus 1 1 Completed Basic Science Healthy 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
Property Value Source Water Solubility 0.00374 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.58 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 12.93 Chemaxon pKa (Strongest Basic) 6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.56 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 116.71 m3·mol-1 Chemaxon Polarizability 46.33 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0020900000-1169cc0dd885bf17dd05 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0190700000-5c7b961a6560e78595ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0150900000-bbe15ceb20b201465643 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uea-1390300000-3408edb83d940cf6abc3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2292200000-f9adf6a82df483629ab1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu4-3390200000-d94df4945ddf48c8e0f0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.94016 predictedDeepCCS 1.0 (2019) [M+H]+ 197.33571 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.24823 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:20 / Updated at June 12, 2020 16:53