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
Weight
Average: 392.386
Monoisotopic: 392.157243745
Chemical Formula
C18H19F3N6O
Synonyms
  • Adelatinib
  • Decernotinib
External IDs
  • VRT-831509
  • VX-509

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
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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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Improve decision support & research outcomes with our structured adverse effects data.
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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 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
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
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis3
2, 3CompletedTreatmentRheumatoid Arthritis1
1CompletedNot AvailableHealthy Subjects (HS)1
1CompletedTreatmentDrug 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
PropertyValueSource
Water Solubility0.0321 mg/mLALOGPS
logP3ALOGPS
logP3.02ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.59 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.51 m3·mol-1ChemAxon
Polarizability37.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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/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

Drug created at October 20, 2016 22:55 / Updated at February 21, 2021 18:53