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

General Information of Drug (ID: DR2262)
Drug Name
Benzthiazide
Synonyms
Benzothiazide; Benzotiazida; Benzotiazida [INN-Spanish]; Benzthazide; Benzthiazide (JAN/INN); Benzthiazide [USAN:INN:BAN]; Benzthiazidum; Benzthiazidum [INN-Latin]; Benztiazide; Benztiazide [DCIT]; Dihydrex; Dihydrex (TN); Diucen (TN); Diucen;Diucene; Aqua-Scrip; Aquapres; Aquasec; Aquatag; Aquatag (TN); Edemax (TN); Edemex; Exna (TN); Exosalt; Fouane; Fovane; Foven (TN); Freeuril; Hy-drine; HyDrine; Lemazide; P 1393; Pfizer 1393; Pro-aqua; Proaqua; Regulon; Rid-ema; S-Aqua; Urazide; 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)menthyl)-6-chloro-, 1,1-dioxide; 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)methyl)-6-chloro-, 1,1-dioxide; 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, 1,1-dioxide; 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide; 3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 3-((Benzylthio)methyl)-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide; 3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide; 3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine-1,1-dioxide; 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1; 3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide; 3-[(Benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 6-Chloro-3-(((phenylmethyl)thio)methyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 6-Chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide; 6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide; 6-chloro-3-{[(phenylmethyl)thio]methyl}-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; Exna; Urese
Indication Essential hypertension [ICD11: BA00] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 431.9 Topological Polar Surface Area 161
Heavy Atom Count 26 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
2343
PubChem SID
9961 ; 855918 ; 5424480 ; 7444845 ; 7847717 ; 8149217 ; 8151569 ; 10321902 ; 10537792 ; 11112238 ; 11335666 ; 11360905 ; 11362890 ; 11365452 ; 11368014 ; 11371510 ; 11373799 ; 11376176 ; 11461877 ; 11466852 ; 11467972 ; 11484797 ; 11486404 ; 11488957 ; 11490131 ; 11492065 ; 11493890 ; 15007355 ; 24891974 ; 26611623 ; 26680720 ; 26747882 ; 26747883 ; 29221512 ; 46506752 ; 47365143 ; 47440204 ; 47515276 ; 47736426 ; 47885365 ; 47959694 ; 48259187 ; 48415618 ; 49698654 ; 49890373 ; 50100396 ; 50784644 ; 57321266 ; 57653955 ; 85787342
ChEBI ID
CHEBI:3047
CAS Number
91-33-8
TTD Drug ID
D0L2MX
Formula
C15H14ClN3O4S3
Canonical SMILES
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
InChI
1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
NDTSRXAMMQDVSW-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Benzthiazide M1 PDM007132 N. A. Conjugation - Thioether S-methylation 1 Human
Benzthiazide M2 PDM007133 N. A. Conjugation - N-Glucuronidation of sulfonamide 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1402 Clostridium botulinum Not Available Not Available [2]
References
1 Benzthiazide was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.

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