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

General Information of Drug (ID: DR1660)
Drug Name
Upadacitinib
Synonyms
Upadacitinib, ABT-494; J3.590.729G; Rinvoq; SB19218; SCHEMBL9991056; Upadacitinib; Upadacitinib (USAN/INN); Upadacitinib [USAN:INN]; 1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-, (3S,4R)-; 1310726-59-0; 1310726-60-3; 4RA0KN46E0; ABT 494; ABT-494; ABT-494 enantiomer; AC-30326; BCP19011; CHEMBL3622821; CS-6150; D10994; EX-A1628; GTPL9246; HY-19569; MFCD30502663; UNII-4RA0KN46E0
Indication Rheumatoid arthritis [ICD11: FA20] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 380.4 Topological Polar Surface Area 78.3
Heavy Atom Count 27 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
58557659
CAS Number
1310726-60-3
Formula
C17H19F3N6O
Canonical SMILES
CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
InChI
1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
InChIKey
WYQFJHHDOKWSHR-MNOVXSKESA-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
Unclear DM009999 N. A. Conjugation - Glucuronidation . [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002472 Upadacitinib . Conjugation - Glucuronidation CYP3A4 ... [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 Upadacitinib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Population pharmacokinetics of upadacitinib using the immediate-release and extended-release formulations in healthy subjects and subjects with rheumatoid arthritis: analyses of phase I-III clinical trials. Clin Pharmacokinet. 2019 Aug;58(8):1045-1058.
3 PubChem:Upadacitinib
4 LABEL:INVOQ- upadacitinib tablet, extended release

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