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

General Information of Drug (ID: DR3140)
Drug Name
T-0128
Synonyms
M salt; MEN-4901; Glycylglycyl-N-[3-[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yloxy]propyl]glycinamide compound with dextran carboxymethyl ether sodiu
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1716.3 Topological Polar Surface Area 476
Heavy Atom Count 119 Rotatable Bond Count 27
Hydrogen Bond Donor Count 16 Hydrogen Bond Acceptor Count 28
Cross-matching ID
PubChem CID
129631910
TTD Drug ID
D0V5JO
Formula
C87H170N6O26
Canonical SMILES
CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCCNC.CC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OO)OC)O)O)O)O)O)O)O)O.CCC1=CC=NC2=CC=CC=C12.CCC(=O)NCCCOC.CC[C@@]1(CCCOC1=O)O.CC(=O)NC.CC(=O)NCC(=O)N.C1C=CC=CC1=O.O
InChI
InChI=1S/C20H36O16.C11H11N.C7H15NO2.C7H12O3.C6H6O.C5H13N.C4H8N2O2.6C4H10.C3H7NO.H2O/c1-3-6-9(21)12(24)15(27)18(33-6)31-4-7-10(22)13(25)16(28)19(34-7)32-5-8-11(23)14(26)17(30-2)20(35-8)36-29;1-2-9-7-8-12-11-6-4-3-5-10(9)11;1-3-7(9)8-5-4-6-10-2;1-2-7(9)4-3-5-10-6(7)8;7-6-4-2-1-3-5-6;1-3-4-5-6-2;1-3(7)6-2-4(5)8;6*1-3-4-2;1-3(5)4-2;/h6-29H,3-5H2,1-2H3;3-8H,2H2,1H3;3-6H2,1-2H3,(H,8,9);9H,2-5H2,1H3;1-4H,5H2;6H,3-5H2,1-2H3;2H2,1H3,(H2,5,8)(H,6,7);6*3-4H2,1-2H3;1-2H3,(H,4,5);1H2/t6-,7?,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19+,20-;;;7-;;;;;;;;;;;/m1..0.........../s1
InChIKey
HYSLQFLGTWXGPE-JCQKILSGSA-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
T-2513 DM015540
9848248
Unclear 1 [2]
SN-38 DM003049
104842
Unclear 2 [2]
T-0055 DM019375 N. A. Unclear 2 [2]
T-1335 DM019376 N. A. Unclear 2 [2]
T-3921 DM019377 N. A. Unclear 2 [2]
SN-38 G DM015288
443154
Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013625 T-0128 T-2513 Unclear CTSB [2]
MR013626 T-2513 SN-38 Unclear CES1 [2]
MR013628 T-2513 T-0055 Unclear AKR1A1 [2]
MR013629 T-2513 T-1335 Unclear Aldehyde dehydrogenase [2]
MR013630 T-2513 T-3921 Unclear NATF [2]
MR013627 SN-38 SN-38 G Unclear GUSB [2]
⏷ 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
Cathepsin B (CTSB) DMEN822 Homo sapiens
CATB_HUMAN
3.4.22.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014468)
2 Clinical and pharmacologic study of the novel prodrug delimotecan (MEN 4901/T-0128) in patients with solid tumors

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