Details of the Drug

General Information of Drug (ID: DM2U3MX)

Drug Name
VX-509
Synonyms
Decernotinib; Adelatinib; 944842-54-0; VX-509; UNII-MZK2GP0RHK; Decernotinib(VX-509); VX509; MZK2GP0RHK; VRT-831509; VX 509; (2r)-2-Methyl-2-[[2-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-4-Yl]amino]-N-[2,2,2-Tris(Fluoranyl)ethyl]butanamide; (R)-2-((2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide; Decernotinib [USAN:INN]; VRT 831509; Decernotinib,VX-509; Decernotinib (USAN/INN); Decernotinib (VX-509); VX-509 (Decernotinib); SCHEMBL2630387; GTPL8309; CHEMBL3039513; KS-00001CYK
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 2/3 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H19F3N6O
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
Canonical SMILES
CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
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
InChIKey
ASUGUQWIHMTFJL-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
59422203
CAS Number
944842-54-0
DrugBank ID
DB12566
TTD ID
D04QWQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Janus kinase 3 (JAK-3) DTT JAK3 4.94E-03 0.28 1.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8309).
2 Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.