This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Decernotinib
- DrugBank Accession Number
- DB12566
- Background
Decernotinib has been used in trials studying the treatment of Drug Interactions and Rheumatoid Arthritis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Decernotinib (DB12566)
- Weight
- Average: 392.386
Monoisotopic: 392.157243745 - Chemical Formula
- C18H19F3N6O
- Synonyms
- Adelatinib
- Decernotinib
- External IDs
- VRT-831509
- VX-509
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Pyrrolopyridines / Aminopyrimidines and derivatives / Secondary alkylarylamines / Substituted pyrroles / Pyridines and derivatives / Imidolactams / N-acyl amines / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds show 6 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Fatty acyl show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MZK2GP0RHK
- CAS number
- 944842-54-0
- InChI Key
- ASUGUQWIHMTFJL-QGZVFWFLSA-N
- InChI
- InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
- IUPAC Name
- (2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
- SMILES
- CC[C@@](C)(NC1=CC=NC(=N1)C1=CNC2=NC=CC=C12)C(=O)NCC(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 59422203
- PubChem Substance
- 347828789
- ChemSpider
- 30843790
- BindingDB
- 50021655
- ChEMBL
- CHEMBL3039513
- ZINC
- ZINC000096941867
- PDBe Ligand
- VJK
- Wikipedia
- Decernotinib
- PDB Entries
- 4yti
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Rheumatoid Arthritis 3 2, 3 Completed Treatment Rheumatoid Arthritis 1 1 Completed Not Available Healthy Subjects (HS) 1 1 Completed Treatment Drug Drug Interaction (DDI) 1
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 0.0321 mg/mL ALOGPS logP 3 ALOGPS logP 3.02 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 11.76 Chemaxon pKa (Strongest Basic) 5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.59 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.51 m3·mol-1 Chemaxon Polarizability 37.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 22:55 / Updated at February 21, 2021 18:53