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

General Information of Drug (ID: DR3056)
Drug Name
TIOSPIRONE
Synonyms
TIOSPIRONE; tiaspirone; Tiospirone [INN]; Tiospironum [Latin]; Tiospirona [Spanish]; 87691-91-6; UNII-35C6UMO5SR; 35C6UMO5SR; CHEMBL35057; BMY-13859; Tiospironum; Tiospirona; 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione; 8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-; BMY-13859-1; tiospyrone; TIOSPERONE; AC1L1JPQ; 8-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride; SCHEMBL78696; GTPL101
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 440.6 Topological Polar Surface Area 85
Heavy Atom Count 31 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
55752
CAS Number
87691-91-6
TTD Drug ID
D01RCS
Formula
C24H32N4O2S
Canonical SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
InChIKey
ZFZPJDFBJFHYIV-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'-OH-T DM015530
9825310
Unclear - Unclear 1 [1]
6'-OH-T DM015901
15068025
Unclear - Unclear 1 [2]
ID-11614 DM003496
2772144
Unclear - Unclear 1 [2]
Tiospirone sulfoxide (T-O)(BMY-20366) DM019205 N. A. Unclear - Unclear 1 [2]
3'-OH-T-O2 DM015927
15698629
Unclear - Unclear 2 [1]
3-(piperazine-1-yl)-1,2-benzisothiazole sulfoxide DM005356
15698633
Unclear - Unclear 2 [2]
6-hydroxy-tiospirone sulfoxide(6'-OH-T-O) DM019204 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011693 TIOSPIRONE Benzisothiazol-3-yl-piperazin (BITP) Unclear - Unclear Unclear [2]
MR011695 TIOSPIRONE 6'-OH-T Unclear - Unclear Unclear [2]
MR011697 TIOSPIRONE 3'-OH-T Unclear - Unclear Unclear [1]
MR011699 TIOSPIRONE Tiospirone sulfoxide (T-O)(BMY-20366) Unclear - Unclear Unclear [2]
MR011698 3'-OH-T 3'-OH-T-O2 Unclear - Unclear Unclear [1]
MR011696 6'-OH-T 6-hydroxy-tiospirone sulfoxide(6'-OH-T-O) Unclear - Unclear Unclear [2]
MR011694 Benzisothiazol-3-yl-piperazin (BITP) BITP-O(BMY-40729) Unclear - Unclear Unclear [2]
⏷ Show the Full List of 7 MR(s)
References
1 Metabolism of the antipsychotic drug tiospirone in humans
2 Characterization of in vitro metabolites of the antipsychotic drug tiospirone by mass spectrometry

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