Decernotinib

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

Identification

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Name
Decernotinib
Accession Number
DB12566
Type
Small Molecule
Groups
Investigational
Description

Decernotinib has been used in trials studying the treatment of Drug Interactions and Rheumatoid Arthritis.

Structure
Thumb
Synonyms
  • Adelatinib
External IDs
VRT-831509 / VX-509
Categories
UNII
MZK2GP0RHK
CAS number
944842-54-0
Weight
Average: 392.386
Monoisotopic: 392.157243745
Chemical Formula
C18H19F3N6O
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
59422203
PubChem Substance
347828789
ChemSpider
30843790
BindingDB
50021655
ChEMBL
CHEMBL3039513
HET
VJK
Wikipedia
Decernotinib
PDB Entries
4yti

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers1
1CompletedTreatmentDrug Drug Interaction (DDI)1
2CompletedTreatmentRheumatoid Arthritis3
2, 3CompletedTreatmentRheumatoid Arthritis1

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

Taxonomy

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
Alpha-amino acid amide / Pyrrolopyridine / Aminopyrimidine / Secondary aliphatic/aromatic amine / Fatty amide / N-acyl-amine / Pyridine / Pyrimidine / Substituted pyrrole / Imidolactam
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:55 / Updated on June 04, 2019 07:40