Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3373)
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 Rheumatoid arthritis [ICD11: FA20] Phase 2/3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 392.4 Topological Polar Surface Area 95.6
Heavy Atom Count 28 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
59422203
CAS Number
944842-54-0
TTD Drug ID
D04QWQ
Formula
C18H19F3N6O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
VX-509 Metabolite M3 DM016677
136949532
Oxidation - Hydroxylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010533 VX-509 VX-509 Metabolite M3 Oxidation - Hydroxylation Aldehyde Oxidase [2]
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 VX-509 (Decernotinib)-Mediated CYP3A Time-Dependent Inhibition: An Aldehyde Oxidase Metabolite as a Perpetrator of Drug-Drug Interactions

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