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

General Information of Drug (ID: DR0545)
Drug Name
Doxofylline
Synonyms
Dioxyfilline; Doxofilina [INN-Spanish]; Doxofylline [USAN:INN]; Doxofyllinum [INN-Latin]; Doxophylline; MPM23GMO7Z; Ansimar; DOXOFYLLINE; Maxivent; Ventax; 2-(7'-Teofillinmetil)-1,3-diossolano [Italian]; 2-(7'-Theophyllinemethyl)-1,3-dioxolane; 69975-86-6; 7-(1,3-Dioxolan-2-ylmethyl)theophylline; 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione; ABC 12/3; BRN 0561195; DSSTox_CID_2968; EINECS 274-239-6; HWXIGFIVGWUZAO-UHFFFAOYSA-N; MFCD00865218; NCGC00159330-02; Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-; UNII-MPM23GMO7Z
Indication Chronic obstructive pulmonary disease [ICD11: CA22] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 266.25 Topological Polar Surface Area 76.9
Heavy Atom Count 19 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
50942
PubChem SID
866499 ; 7210458 ; 8181836 ; 12013168 ; 15221716 ; 17397982 ; 25623634 ; 29215238 ; 34715439 ; 48415927 ; 49645880 ; 50050457 ; 57313319 ; 74779428 ; 85175651 ; 85210461 ; 90452215 ; 92309080 ; 92717650 ; 99246784 ; 104295990 ; 117852472 ; 124966244 ; 125174241 ; 125326919 ; 125356401 ; 126592892 ; 126628779 ; 126668288 ; 128124885 ; 131324117 ; 131818219 ; 134224673 ; 135010488 ; 137008364 ; 142971085 ; 144076123 ; 144205130 ; 162177282 ; 162216000 ; 164178172 ; 164814587 ; 169750960 ; 170466312 ; 175610933 ; 176484342 ; 179150964 ; 184547714 ; 198936110 ; 223454617
ChEBI ID
CHEBI:94714
CAS Number
69975-86-6
TTD Drug ID
D07NCN
Formula
C11H14N4O4
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
InChI
1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
HWXIGFIVGWUZAO-UHFFFAOYSA-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
Beta-hydroxymethyltheophylline DM006601 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007122 Doxofylline Beta-hydroxymethyltheophylline Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT04238221) Effect of add-on Doxofylline on Lung Function in Stable COPD.
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.
3 Doxofylline: a promising methylxanthine derivative for the treatment of asthma and chronic obstructive pulmonary disease

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