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

General Information of Drug (ID: DR2349)
Drug Name
W-108598
Synonyms
Eustigmin bromide; Neostigmine bromide; Kirkstigmine bromide; Leostigmine bromide; Neoserine bromide; Neostigmine methyl bromide; Neostigmini bromidum; Philostigmin bromide; Proserine bromide; Prostigmin; Prostigmin bromide; Prostigmine bromide; Stigmanol bromide; Stigmosan bromide; Synstigmin bromide; Synstigmini bromidum; Synthostigmine bromide; Syntostigmin bromide; Syntostigmine bromide; Vagostigmin; Vagostigmine bromide; neo-Proserin; neostigmine bromide; 114-80-7; 3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide
Indication Myasthenia gravis [ICD11: 8C60] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 303.2 Topological Polar Surface Area 29.5
Heavy Atom Count 17 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
8246
ChEBI ID
CHEBI:179557
CAS Number
114-80-7
Formula
C12H19BrN2O2
Canonical SMILES
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]
InChI
1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKey
LULNWZDBKTWDGK-UHFFFAOYSA-M
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 PTMA DM003653 N. A. Unclear 1 [3] , [4]
3-OH PDMA DM003654 N. A. Unclear 2 [4]
Glucuronides DM003656 N. A. Unclear 2 [4]
W-108598 Metabolite W1 DM003655 N. A. Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004070 W-108598 3-OH PTMA Unclear Unclear [3], [4]
MR004071 3-OH PTMA 3-OH PDMA Unclear Unclear [4]
MR004073 3-OH PTMA Glucuronides Unclear Unclear [4]
MR004072 3-OH PDMA W-108598 Metabolite W1 Unclear Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1254 Bacteroides thetaiotaomicron Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1364 Bacteroides coprophilus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1376 Bacteroides ovatus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1447 Parabacteroides merdae Not Available Not Available [2]
⏷ Show the Full List of 7  DME(s)
References
1 Pulmonary embolism caused by myasthenia gravis: a case report. Medicine (Baltimore). 2018 Dec;97(49):e13578.
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
3 Metabolism and exretion of 3-hydroxyphenyltrimethylammonium and neostigmine
4 Isolation and characterisation of metabolites of neostigmine from rat urine

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