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

General Information of Drug (ID: DR5374)
Drug Name
Lurbinectedin
Synonyms UNII-2CN60TN6ZS; 497871-47-3; 2CN60TN6ZS; Lurbinectedin [INN]; SCHEMBL16152477; DTXSID30198065; DB12674; CS-6323; HY-16293; J3.652.626B
Indication Lung cancer [ICD11: 2C25] Approved [1]
leukaemia [ICD11: ICD11: 2A60-2B33] Phase 3 [2]
Ovarian cancer [ICD11: ICD11: 2C73] Phase 3 [3]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 2 [4]
Uterine cancer [ICD11: ICD11: 2C76] Phase 2 [5]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 784.9 Topological Polar Surface Area 190
Heavy Atom Count 56 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
57327016
CAS Number
497871-47-3
TTD Drug ID
D0V6OA
Formula
C41H44N4O10S
Canonical SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=C(CCN8)C2=C(N9)C=CC(=C2)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1
InChIKey
YDDMIZRDDREKEP-HWTBNCOESA-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
Lurbinectedin Metablite 1 DM005097 N. A. Unclear 1 [6]
Lurbinectedin Metablite 2 DM005096 N. A. Oxidation - O-Demethylation 1 [6]
Lurbinectedin Metablite 4 DM005099 N. A. Other reaction - Aliphatic ring opening 1 [6]
Lurbinectedin Metablite 6 DM005098 N. A. Oxidation - N-Demethylation 1 [6]
Lurbinectedin Metabolite M1 DM018120 N. A. Unclear - Unclear 1 [6]
Lurbinectedin Metabolite M2 DM018121 N. A. Unclear - Unclear 1 [6]
Lurbinectedin Metabolite M4 DM018122 N. A. Unclear - Unclear 1 [6]
Lurbinectedin Metabolite M6 DM018123 N. A. Unclear - Unclear 1 [6]
Lurbinectedin Metablite 1 DM005097 N. A. Unclear 2 [6]
Lurbinectedin Metablite 1 DM005097 N. A. Oxidation - N-,O-Demethylation 2 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005526 Lurbinectedin Lurbinectedin Metablite 2 Oxidation - O-Demethylation Unclear [6]
MR005528 Lurbinectedin Lurbinectedin Metablite 6 Oxidation - N-Demethylation Unclear [6]
MR005530 Lurbinectedin Lurbinectedin Metablite 4 Other reaction - Aliphatic ring opening Unclear [6]
MR005531 Lurbinectedin Lurbinectedin Metablite 1 Unclear Unclear [6]
MR010036 Lurbinectedin Lurbinectedin Metabolite M1 Unclear - Unclear Unclear [6]
MR010037 Lurbinectedin Lurbinectedin Metabolite M2 Unclear - Unclear Unclear [6]
MR010038 Lurbinectedin Lurbinectedin Metabolite M4 Unclear - Unclear Unclear [6]
MR010039 Lurbinectedin Lurbinectedin Metabolite M6 Unclear - Unclear Unclear [6]
MR005527 Lurbinectedin Metablite 2 Lurbinectedin Metablite 1 Oxidation - N-,O-Demethylation Unclear [6]
MR005529 Lurbinectedin Metablite 6 Lurbinectedin Metablite 1 Unclear Unclear [6]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[6]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[6]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 ClinicalTrials.gov (NCT02421588) Clinical Trial of Lurbinectedin (PM01183) in Platinum Resistant Ovarian Cancer Patients. U.S. National Institutes of Health.
3 ClinicalTrials.gov (NCT02421588) Clinical Trial of Lurbinectedin (PM01183) in Platinum Resistant Ovarian Cancer Patients. U.S. National Institutes of Health.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Metabolic Disposition of Lurbinectedin, a Potent Selective Inhibitor of Active Transcription of Protein-Coding Genes, in Nonclinical Species and Patients

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