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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H19F3N6O
Molecular Weight 392.379
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DECERNOTINIB

SMILES

CC[C@](C)(C(=NCC(F)(F)F)O)Nc1ccnc(-c2c[nH]c3c2cccn3)n1

InChI

InChIKey=ASUGUQWIHMTFJL-QGZVFWFLSA-N
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

HIDE SMILES / InChI

Molecular Formula C18H19F3N6O
Molecular Weight 392.379
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Decernotinib is an oral JAK3 kinase inhibitor developed by Vertex for the treatment of rheumatoid arthritis. Although the drug demonstrated a good potency in vitro and in phases I and II of clinical trials, its development was terminated.

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
2.5 nM [Ki]
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Palliative
Unknown

Approved Use

Unknown
Sourcing

Sourcing

Vendor/AggregatorIDURL
PubMed

PubMed

TitleDatePubMed
Patents

Sample Use Guides

Decernotinib is taken orally and its dose may be increased every 8 weeks in a stepwise fashion from 100 to 150 mg and from 150 to 200 mg.
Route of Administration: Oral
Human T-Cells were plated plated in T75 tissue culture flasks at a density of 1*10(6)/ml. Cells were stimulated with 10 mg/ml phytohemagglutinin at 37C for 72 hours. After 72 hours, cells were detached from the flask by scraping, washed, and plated at a density of 1*10(5)/well in a 96-well plate. decernotinib (9.7 nM to 10 uM) was added, and plates were incubated for 30 minutes at 37C, followed by stimulation with human IL-2. Human B cells were thawed, washed, and resuspended in complete medium. Cells were plated onto a 96-well plate at a density of 2*10(5) cells/well. Decernotinib was added, and plates were incubated for 30 minutes at 37C, followed by stimulation with a combination of 10 ng/ml IL-4 and 1 ug/ml CD40.
Substance Class Chemical
Created
by admin
on Sat Jun 26 16:09:29 UTC 2021
Edited
by admin
on Sat Jun 26 16:09:29 UTC 2021
Record UNII
MZK2GP0RHK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DECERNOTINIB
INN   USAN  
USAN   INN  
Official Name English
ADELATINIB
WHO-DD  
Common Name English
VX-509
Code English
VRT-831509
Code English
(2R)-2-METHYL-2-((2-(1H-PYRROLO(2,3-B)PYRIDIN-3-YL)PYRIMIDIN- 4-YL)AMINO)-N-(2,2,2-TRIFLUOROETHYL)BUTANAMIDE
Systematic Name English
DECERNOTINIB [INN]
Common Name English
BUTANAMIDE, 2-METHYL-2-((2-(1H-PYRROLO(2,3-B)PYRIDIN-3-YL)-4-PYRIMIDINYL)AMINO)-N-(2,2,2-TRIFLUOROETHYL)-, (2R)-
Systematic Name English
DECERNOTINIB [USAN]
Common Name English
DECERNOTINIB [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C1967
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
Code System Code Type Description
DRUG BANK
DB12566
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
NCI_THESAURUS
C132740
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
PUBCHEM
59422203
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
EPA CompTox
944842-54-0
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
ChEMBL
CHEMBL3039513
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
FDA UNII
MZK2GP0RHK
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
CAS
1123889-83-7
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
NO STRUCTURE GIVEN
INN
9668
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
CAS
944842-54-0
Created by admin on Sat Jun 26 16:09:30 UTC 2021 , Edited by admin on Sat Jun 26 16:09:30 UTC 2021
PRIMARY
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