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

General Information of Drug (ID: DR3213)
Drug Name
Triapine
Synonyms
Triapine; 236392-56-6; 143621-35-6; 3-Apct; Pan 811; 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone; 3-AP; UNII-U4XIL4091C; NSC 663249; 200933-27-3; OCX 191; 2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide; C7H9N5S; PAN-811; U4XIL4091C; 3-aminopyridine-2-carbaldehyde-thiosemicarbazone; [(E)-(3-amino-2-pyridyl)methyleneamino]thiourea; 3-Aminopyridine-2-carboxaldehyde- thiosemicarbazone; Hydrazinecarbothioamide, 2-((3-amino-2-pyridinyl)methylene)-; (E)-2-((3-aminopyridin-2-yl)methylene)hydrazinecarbothioamide
Indication Nerve injury [ICD11: ND56] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 195.25 Topological Polar Surface Area 121
Heavy Atom Count 13 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
9571836
CAS Number
143621-35-6
TTD Drug ID
D0DT1R
Formula
C7H9N5S
Canonical SMILES
C1=CC(=C(N=C1)/C=N/NC(=S)N)N
InChI
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+
InChIKey
XMYKNCNAZKMVQN-NYYWCZLTSA-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
Triapine metabolite M1 DM016607
135394651
Oxidation - Dehydrogenation 1 [3]
Triapine metabolite M2 DM017403 N. A. Oxidation - N-hydroxylation 1 [3]
Triapine metabolite M3 DM016676
136917318
Unclear - Unclear 1 [3]
Triapine metabolite M4 DM017404 N. A. Oxidation - N-hydroxylation 1 [3]
Triapine metabolite M5 DM017402 N. A. Unclear - Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008583 Triapine Triapine metabolite M1 Oxidation - Dehydrogenation Unclear [3]
MR008584 Triapine Triapine metabolite M5 Unclear - Unclear Unclear [3]
MR008585 Triapine Triapine metabolite M2 Oxidation - N-hydroxylation Unclear [3]
MR008586 Triapine Triapine metabolite M3 Unclear - Unclear Unclear [3]
MR008587 Triapine Triapine metabolite M4 Oxidation - N-hydroxylation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
References
1 PAN-811 inhibits oxidative stress-induced cell death of human Alzheimer's disease-derived and age-matched olfactory neuroepithelial cells via suppression of intracellular reactive oxygen species. J Alzheimers Dis. 2009;17(3):611-9.
2 In vitro evaluation of the metabolic enzymes and drug interaction potential of triapine
3 Understanding the metabolism of the anticancer drug Triapine: electrochemical oxidation, microsomal incubation and in vivo analysis using LC-HRMS

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