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

General Information of Drug (ID: DR1102)
Drug Name
Mitoxantrone
Synonyms
Mitoxanthrone; Mitoxantron; Mitoxantrona; Mitoxantrona [INN-Spanish]; Mitoxantrone (INN); Mitoxantrone [INN]; Mitoxantronum; Mitoxantronum [INN-Latin]; Mitozantrone; Novantrone; mitoxantrone; 1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione; 5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone; DHAQ HCl; Dihydroxyanthraquinone; 65271-80-9; BRN 2795126; BZ114NVM5P; C22H28N4O6; CCRIS 7604; DHAD; DHAQ; NSC 279836; NSC-279836; NSC279836; UNII-BZ114NVM5P
Indication Prostate cancer [ICD11: 2C82] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 444.5 Topological Polar Surface Area 163
Heavy Atom Count 32 Rotatable Bond Count 12
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
4212
PubChem SID
13376 ; 142727 ; 600874 ; 4873554 ; 7980008 ; 8152633 ; 11111482 ; 11111483 ; 11335691 ; 11360930 ; 11364549 ; 11367111 ; 11369673 ; 11372759 ; 11374669 ; 11377835 ; 11406669 ; 11406928 ; 11461902 ; 11466413 ; 11467533 ; 11484492 ; 11486226 ; 11488724 ; 11491405 ; 11492681 ; 11495469 ; 14710338 ; 14857298 ; 15047380 ; 17417295 ; 24769895 ; 29223317 ; 46394146 ; 46504608 ; 47216744 ; 47365147 ; 47440212 ; 47440213 ; 47515285 ; 47662243 ; 47736437 ; 48035072 ; 48035073 ; 48184960 ; 49698959 ; 49870599 ; 50111146 ; 53790842 ; 56352855
ChEBI ID
ChEBI:50729
CAS Number
65271-80-9
TTD Drug ID
D0R3JB
Formula
C22H28N4O6
Canonical SMILES
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
InChI
1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKey
KKZJGLLVHKMTCM-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
Dicarboxylic acid metabolite of mitoxantrone DM005434 N. A. Unclear 1 [3] , [4]
Mono-acid metabolite of mitoxantrone DM005433
126805
Unclear 1 [3] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013656 Mitoxantrone Mono-acid metabolite of mitoxantrone Unclear Unclear [3], [4]
MR013657 Mitoxantrone Dicarboxylic acid metabolite of mitoxantrone Unclear Unclear [3], [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
References
1 Mitoxantrone was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA label of Mitoxantrone. The 2020 official website of the U.S. Food and Drug Administration.
3 Detection and separation of mitoxantrone and its metabolites in plasma and urine by high-performance liquid chromatography
4 Measurement of 5- fluorouracil, capecitabine and its metabolite concentrations in blood using volumetric absorptive microsampling technology and LC-MS/MS

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