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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H19F3N6O
Molecular Weight 392.3783
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DECERNOTINIB

SMILES

CC[C@@](C)(NC1=NC(=NC=C1)C2=CNC3=NC=CC=C23)C(=O)NCC(F)(F)F

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 392.3783
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
Discovery and development of Janus kinase (JAK) inhibitors for inflammatory diseases.
2014 Jun 26
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 Dec 16 02:14:06 UTC 2023
Edited
by admin
on Sat Dec 16 02:14:06 UTC 2023
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
Decernotinib [WHO-DD]
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
Classification Tree Code System Code
NCI_THESAURUS C1967
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
Code System Code Type Description
DRUG BANK
DB12566
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
USAN
ZZ-20
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
NCI_THESAURUS
C132740
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
PUBCHEM
59422203
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
SMS_ID
100000175120
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
EPA CompTox
DTXSID70241504
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
ChEMBL
CHEMBL3039513
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
FDA UNII
MZK2GP0RHK
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
CAS
1123889-83-7
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
NO STRUCTURE GIVEN
INN
9668
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
CAS
944842-54-0
Created by admin on Sat Dec 16 02:14:07 UTC 2023 , Edited by admin on Sat Dec 16 02:14:07 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
TARGET -> INHIBITOR
METABOLIC ENZYME -> SUBSTRATE
TARGET -> INHIBITOR
METABOLIC ENZYME -> INHIBITOR
REVERSIBLE
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ACTIVE MOIETY