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

General Information of Drug (ID: DR2717)
Drug Name
Cotrimoxazole
Synonyms Centran; Centrin; Cotrim.L.U.T; Eslectin; Insozalin; Biseptol-480; LS-2191; Metomide; Trimedin; Trimethoprim/Sulfamethoxazol; Trimezole; CHEMBL195591; Sulfamethoxazole-Trimethoprim Combination
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 542.6 Topological Polar Surface Area 200
Heavy Atom Count 38 Rotatable Bond Count 8
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
24719
Formula
C25H30N6O6S
Canonical SMILES
CC1=CC(=NO1)CS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
InChI
1S/C14H18N4O3.C11H12N2O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-8-6-10(13-16-8)7-17(14,15)11-4-2-9(12)3-5-11/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,7,12H2,1H3
InChIKey
CTNTUFQBOKZSPI-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
3-Desmethyl-TMP DM002397
12849769
Reduction - Dephosphorylation of 5'-ribonucleotide 1 Environmental microbial
3-Desmethyl-TMP DM002397
12849769
Oxidation - O-Dealkylation AndFromCyProduct 1 Human
4-Desmethyl-TMP DM002398
10423570
Reduction - Dephosphorylation of 5'-ribonucleotide 1 Environmental microbial
4-Desmethyl-TMP DM002398
10423570
Oxidation - O-Dealkylation AndFromCyProduct 1 Human
Calpha-OH-TMP DM002399
44362947
Oxidation - Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring 1 Human
Cotrimoxazole M29 PDM007778 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Cotrimoxazole M30 PDM007779 N. A. Conjugation - Glucuronidation of primary aromatic amine 1 Human
Cotrimoxazole M31 PDM007780 N. A. Conjugation - Glucuronidation of primary aromatic amine 1 Human
Cotrimoxazole M4 PDM007756
10086467
Oxidation - N-Hydroxylation of primary arylamine AndFromCyProduct 1 Human
Cotrimoxazole M5 PDM007757 N. A. Oxidation - N-Hydroxylation of primary arylamine AndFromCyProduct 1 Human
Cotrimoxazole M6 PDM007758 N. A. Oxidation - N-Oxidation of pyrimidine 1 Human
Cotrimoxazole M8 PDM007759 N. A. Oxidation - SNP-Oxidation from CyProduct 1 Human
Formaldehyde DM001748
712
Oxidation - O-Dealkylation from CyProduct 1 Human
Cotrimoxazole M10 PDM007761 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M11 PDM007762 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M12 PDM007763 N. A. Conjugation - Sulfation of secondary alcohol 2 Human
Cotrimoxazole M13 PDM007764 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Cotrimoxazole M14 PDM007765 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M15 PDM007766 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M16 PDM007767 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Cotrimoxazole M17 PDM007768 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M18 PDM007769 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M19 PDM007770 N. A. Conjugation - N-Glucuronidation of hydroxylamine 2 Human
Cotrimoxazole M20 PDM007771 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M21 PDM007772 N. A. Conjugation - N-Glucuronidation of hydroxylamine 2 Human
Cotrimoxazole M22 PDM007773 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M23 PDM007774 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M24 PDM007775 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M25 PDM007776 N. A. Conjugation - O-Glucuronidation of N-oxide 2 Human
Cotrimoxazole M26 PDM007777 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
Cotrimoxazole M9 PDM007760 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-lactamase (blaB) DME1023 Klebsiella pneumoniae
A0A378EHS6_KLEPR
3.5.2.6
[2]
References
1 ClinicalTrials.gov (NCT03087890) Impact of Cotrimoxazole Use in Immunocompetent HIV Patients on Carriage of Antimicrobial Resistant Bacteria
2 Analysis of the drug-resistant characteristics of Klebsiella pneumoniae isolated from the respiratory tract and CTX-M ESBL genes. Genet Mol Res. 2015 Oct 5;14(4):12043-8.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.