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

General Information of Drug (ID: DR2938)
Drug Name
AZD0328
Synonyms AR-R23465XX; AZD-0328; Spiro[1-azabicyclo[2.2.2]octane-8,8'-7-oxa-5-azabicyclo[4.3.0]nona-2,4,10-triene]
Indication Alzheimer disease [ICD11: 8A20] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 216.28 Topological Polar Surface Area 25.4
Heavy Atom Count 16 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
9794392
CAS Number
220099-91-2
TTD Drug ID
D0Q9RR
Formula
C13H16N2O
Canonical SMILES
C1CN2CCC1[C@@]3(C2)CC4=C(O3)N=CC=C4
InChI
InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1
InChIKey
OCKIPDMKGPYYJS-ZDUSSCGKSA-N
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
AZD0328 Metabolite M2 DM017819 N. A. Conjugation - N-methylation 1 [2]
AZD0328 Metabolite M4 DM017816 N. A. Oxidation - Hydroxylation 1 [2]
AZD0328 Metabolite M5 DM017818 N. A. Oxidation - Hydroxylation 1 [2]
AZD0328 Metabolite M6 DM017820 N. A. Oxidation - N-oxidation 1 [2]
AZD0328 Metabolite M3 DM017817 N. A. Conjugation - Glucuronidation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009365 AZD0328 AZD0328 Metabolite M4 Oxidation - Hydroxylation Unclear [2]
MR009367 AZD0328 AZD0328 Metabolite M5 Oxidation - Hydroxylation Unclear [2]
MR009368 AZD0328 AZD0328 Metabolite M2 Conjugation - N-methylation Unclear [2]
MR009369 AZD0328 AZD0328 Metabolite M6 Oxidation - N-oxidation CYP2D6 ... [2]
MR009366 AZD0328 Metabolite M4 AZD0328 Metabolite M3 Conjugation - Glucuronidation Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
Dimethylaniline oxidase 1 (FMO1) DME0059 Homo sapiens
FMO1_HUMAN
1.14.13.8
[2]
Dimethylaniline oxidase 3 (FMO3) DME0039 Homo sapiens
FMO3_HUMAN
1.14.13.8
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
⏷ Show the Full List of 8  DME(s)
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7697).
2 In vitro metabolism of 7 neuronal nicotinic receptor agonist AZD0328 and enzyme identification for its N-oxide metabolite

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