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

General Information of Drug (ID: DR1217)
Drug Name
Oxtriphylline
Synonyms
Oxtriphylline (USP); Oxtriphylline [USP]; Oxtriphylline pediatric; SCHEMBL152854; SCHEMBL4629; Teofilinato de colina; Theocolin; Theocolin (TN); Theophyline and choline; Theophyllinate de choline; cholintheophyllinat; 3K045XR58X; 4499-40-5; Choledyl; Choline theophyllinate; Choline theophyllinate (INN); Choline theophyllinate [INN]; Choline theophylline; Choline theophylline (JAN); Choline thieophyllinate; Cholini theophyllinas; Colina teofillinato; OXTRIPHYLLINE; AC1LCVCP; Choline salt with theophylline (1:1); UNII-3K045XR58X
Indication Congestive heart failure [ICD11: BD10] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 283.33 Topological Polar Surface Area 91.6
Heavy Atom Count 20 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
656652
CAS Number
4499-40-5
TTD Drug ID
D0B0SH
Formula
C12H21N5O3
Canonical SMILES
CN1C(=C2C(=NC=N2)N(C1=O)C)[O-].C[N+](C)(C)CCO
InChI
1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3,12H,1-2H3;7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
SOELXOBIIIBLRJ-UHFFFAOYSA-M
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
1,3-Dimethyluric acid DM001115
70346
Unclear 1 [4]
1-Methyluric acid DM000522
69726
Unclear 1 [4]
3-MX DM001116
70639
Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001873 Oxtriphylline 1-Methyluric acid Unclear Unclear [4]
MR001874 Oxtriphylline 1,3-Dimethyluric acid Unclear CYP1A2 [4]
MR001875 Oxtriphylline 3-Methylxanthine Unclear Unclear [4]
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]
Unclear metabolic mechanism (DME-unclear) DME1278 Lactobacillus acetotolerans Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [3]
References
1 Oxtriphylline was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 PharmGKB summary: very important pharmacogene information for CYP1A2. Pharmacogenet Genomics. 2012 Jan;22(1):73-7.
3 Resveratrol attenuates trimethylamine-N-oxide (TMAO)-induced atherosclerosis by regulating TMAO synthesis and bile acid metabolism via remodeling of the gut microbiota. mBio. 2016 Apr 5;7(2):e02210-15.
4 Polymorphisms in the CYP1A2 gene and theophylline metabolism in patients with asthma Clin Pharmacol Ther. 2003 May;73(5):468-74. doi: 10.1016/s0009-9236(03)00013-4.

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