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

General Information of Drug (ID: DR1574)
Drug Name
SC-15090
Synonyms
Diurobromine; Theobromine; Santheose; Teobromin; Theobromin; Theobromine (natural); Theosalvose; Theostene; Thesal; Thesodate; Xanthine, 3,7-dimethyl-; theobromine; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-; 2,6-Dihydroxy-3,7-dimethyl-purine; 2,6-Dihydroxy-3,7-dimethylpurine; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione; 3,7-Dimethylxanthine; 3,7-dimethylpurine-2,6-dione; 7-Dimethylxanthine; 83-67-0; BRN 0016464; CCRIS 2350; FEMA No. 3591; MFCD00022830; NSC 5039; UNII-OBD445WZ5P
Indication Acute bronchitis [ICD11: CA42] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 180.16 Topological Polar Surface Area 67.2
Heavy Atom Count 13 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
5429
PubChem SID
9683 ; 71209 ; 856014 ; 3140386 ; 5643001 ; 7836011 ; 8144898 ; 8149609 ; 8153341 ; 10321963 ; 10536794 ; 11111887 ; 11111888 ; 11335786 ; 11361025 ; 11362847 ; 11365409 ; 11367971 ; 11371358 ; 11373805 ; 11376133 ; 11461997 ; 11466902 ; 11468022 ; 11484785 ; 11486604 ; 11488801 ; 11490095 ; 11492218 ; 11493867 ; 11528351 ; 11537624 ; 12016149 ; 15120610 ; 17405743 ; 21317891 ; 24277679 ; 24697529 ; 26612003 ; 26679414 ; 26747084 ; 26747085 ; 26751592 ; 29224481 ; 38230076 ; 46508574 ; 47216765 ; 47216766 ; 47291118 ; 47515310
ChEBI ID
ChEBI:28946
CAS Number
83-67-0
TTD Drug ID
D0I0DS
Formula
C7H8N4O2
Canonical SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
InChI
1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey
YAPQBXQYLJRXSA-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
3,7-DAU DM005992
92287
Oxidation - 3-O-demethylation 1 [3]
3,7-DMU DM005991
83126
Oxidation - N7-demethylation 1 [2]
3-MX DM001116
70639
Oxidation - N3-demethylation 1 [2]
7-MX DM005988
68374
Oxidation - N7-demethylation 1 [2]
7-MU DM005989
69160
Oxidation - Oxidationn 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006447 SC-15090 7-MX Oxidation - N7-demethylation CYP1A2 ... [2]
MR006449 SC-15090 3-MX Oxidation - N3-demethylation Unclear [2]
MR006450 SC-15090 3,7-DMU Oxidation - N7-demethylation Unclear [2]
MR006451 SC-15090 3,7-DAU Oxidation - 3-O-demethylation Unclear [3]
MR006448 7-MX 7-MU Oxidation - Oxidationn Unclear [2]
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]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT01416480) Clinical Trial to Evaluate the Safety and Efficacy of "Theobromine Capsule" as an Antitussive in Acute Cougher.
2 Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism. Br J Clin Pharmacol. 1999 Mar;47(3):299-305.
3 Pharmacokinetics of novel atrial-selective antiarrhythmic agent vernakalant hydrochloride injection (RSD1235): influence of CYP2D6 expression and other factors. J Clin Pharmacol. 2009 Jan;49(1):17-29.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.