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

General Information of Drug (ID: DR0197)
Drug Name
Benzodiazepine
Synonyms
Benzodiazepine; LS-33991; M0Q7802G2B; SCHEMBL8137; SVUOLADPCWQTTE-UHFFFAOYSA-N; benzodiazapine; benzodiazepin; 1,2-Benzodiazepine; 12794-10-4; 1H-1,2-benzodiazepine; 20520-EP2269990A1; 20520-EP2270010A1; 20520-EP2271647A1; 20520-EP2272537A2; 20520-EP2292624A1; 20520-EP2298731A1; 20520-EP2298766A1; 20520-EP2298778A1; 20520-EP2301938A1; 20520-EP2305260A1; 20520-EP2305654A1; 20520-EP2308510A1; 20520-EP2308562A2; 20520-EP2314571A2; 20520-EP2314585A1; 20520-EP2371811A2; AC1L350D; CTK0I3497; DB12537; DTXSID90155730; UNII-M0Q7802G2B
Indication Anxiety disorder [ICD11: 6B00] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 144.17 Topological Polar Surface Area 24.4
Heavy Atom Count 11 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
134664
CAS Number
12794-10-4
TTD Drug ID
D0CS6N
Formula
C9H8N2
Canonical SMILES
C1=CC=C2C(=C1)C=CC=NN2
InChI
1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H
InChIKey
SVUOLADPCWQTTE-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
Benzodiazepine M1 PDM007906
68813688
Oxidation - Aromatic hydroxylation of fused benzene ring AndFromCyProduct 1 Human
Benzodiazepine M10 PDM007915 N. A. Oxidation - Epoxidation of alkene 1 Human
Benzodiazepine M11 PDM007916 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
Benzodiazepine M3 PDM007908 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring AndFromCyProduct 1 Human
Benzodiazepine M5 PDM007910 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring AndFromCyProduct 1 Human
Benzodiazepine M7 PDM007912
129670468
Oxidation - Hydroxylation from CyProduct 1 Human
Benzodiazepine M8 PDM007913
20253554
Oxidation - Hydroxylation from CyProduct 1 Human
Benzodiazepine M9 PDM007914 N. A. Oxidation - SNP-Oxidation from CyProduct 1 Human
Benzodiazepine M2 PDM007907 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Benzodiazepine M4 PDM007909 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Benzodiazepine M6 PDM007911 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Target id: 2879).
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.

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