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

General Information of Drug (ID: DR0524)
Drug Name
Dolasetron mesylate
Synonyms
Dalasetron (Mesylate hydrate); Dalasetron Mesylate Hydrate; Dolasetron (Mesylate hydrate); Dolasetron mesilate; Dolasetron mesylate hydrate; Dolasetron methanesulfonate hydrate; H668; HMS3714B12; HY-B0750B; MDL-73147EF; NCGC00181048-01; QTFFGPOXNNGTGZ-LIFGOUTFSA-N; SCHEMBL1237588; Dolasetron; Dolasetronum; Dolasteron; HY-B0750; SCHEMBL42063; SCHEMBL42064; UKTAZPQNNNJVKR-KJGYPYNMSA-N; ZINC2688; (2,6,8,9a)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1Hindole-3-carboxylate monomethanesulfonate, monohydrate; (2alpha,6alpha,8alpha,9abeta)-octahydro-3-oxo-2,6-methano-2h-quinolizin-8-yl-1h-indole-3-carboxylate; 115956-12-2; 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer; 3594AH; AC1MHWDD; Anzemet Cinv; BIDD:GT0287; CHEBI:94561; CHEMBL2368925; DTXSID4048276; 115956-13-3; 878143-33-0; 956D133; API0002473; AS-13228; Anemet; Anzemet; Anzemet hydrate; C19H20N2O3.CH4O3S.H2O; CCG-220885; CCG-222446; CHEMBL2368924; CS-3746; DOLASETRON MESYLATE; DOLASETRON MESYLATE MONOHYDRATE
Indication Functional nausea/vomiting [ICD11: DD90] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 438.5 Topological Polar Surface Area 126
Heavy Atom Count 30 Rotatable Bond Count 3
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
6918119
CAS Number
115956-13-3
TTD Drug ID
D00YLW
Formula
C20H26N2O7S
Canonical SMILES
CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54.O
InChI
1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11?,12-,13+,14?;;
InChIKey
QTFFGPOXNNGTGZ-RCSCTSIBSA-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
Reduced Dolasetron DM006162
52950077
Unclear 1 [5]
5-OH-RD and 6-OH-RD DM006163 N. A. Unclear 2 [6]
5-OH-RD and 6-OH-RD glucuronide DM006165 N. A. Unclear 3 [6]
6-OH-RD sulfate DM006164 N. A. Unclear 3 [6]
N-oxide ofRD DM006166 N. A. Unclear 3 [6]
RD glucuronide DM006167 N. A. Unclear 3 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006608 Dolasetron mesylate Reduced Dolasetron Unclear Unclear [5]
MR006609 Reduced Dolasetron 5-OH-RD and 6-OH-RD Unclear Unclear [6]
MR006612 Reduced Dolasetron N-oxide ofRD Unclear Unclear [6]
MR006613 Reduced Dolasetron RD glucuronide Unclear Unclear [6]
MR006610 5-OH-RD and 6-OH-RD 6-OH-RD sulfate Unclear Unclear [6]
MR006611 5-OH-RD and 6-OH-RD 5-OH-RD and 6-OH-RD glucuronide Unclear Unclear [6]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_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
[4]
References
1 Dolasetron Mesylate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
3 Reappraisal of the role of dolasetron in prevention and treatment of nausea and vomiting associated with surgery or chemotherapy. Cancer Manag Res. 2012;4:67-73.
4 Characterization of the cytochrome P450 enzymes involved in the in vitro metabolism of dolasetron. Comparison with other indole-containing 5-HT3 antagonists. Drug Metab Dispos. 1996 May;24(5):602-9.
5 Comparison of the pharmacokinetics of dolasetron and its major active metabolite, reduced dolasetron, in dog
6 Human metabolism of dolasetron mesylate, a 5-HT3 receptor antagonist

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