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

General Information of Drug (ID: DR2646)
Drug Name
BG-0375
Synonyms
Methiothepin maleate; Metitepine maleate; SR-01000075560; 1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate; 19728-88-2; SPECTRUM1503637; 20229-30-5; 8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate; AOB6250; CHEBI:64202; CHEMBL1358918; DTXSID8042630; METITEPINE MALEATE; Prestwick_739; SCHEMBL2048660; HMS1569K11; HMS3675G14; HMS502N15; MLS000756636; NSC281816; Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (2Z)-2-butenedioate (1:1)
Indication Insomnia [ICD11: 7A00] Preclinical [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 472.6 Topological Polar Surface Area 132
Heavy Atom Count 32 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
5358812
ChEBI ID
CHEBI:64202
CAS Number
19728-88-2
Formula
C24H28N2O4S2
Canonical SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.C(=CC(=O)O)C(=O)O
InChI
1S/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
IWDBEHWZGDSFHR-BTJKTKAUSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [2]
References
1 Role of different serotonergic receptors in the long-lasting blood pressure depression following muscle stimulation in the spontaneously hypertensive rat. Acta Physiol Scand. 1990 Jun;139(2):305-10.
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.

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