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

General Information of Drug (ID: DR3157)
Drug Name
XK-469
Synonyms Rac-2-[4-(7-Chloroquinoxalin-2-yloxy)phenoxy]propionic acid sodium salt
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 366.7 Topological Polar Surface Area 84.4
Heavy Atom Count 25 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
23675947
CAS Number
157434-99-6
TTD Drug ID
D04FMB
Formula
C17H12ClN2NaO4
Canonical SMILES
CC(C(=O)[O-])OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl.[Na+]
InChI
InChI=1S/C17H13ClN2O4.Na/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16;/h2-10H,1H3,(H,21,22);/q;+1/p-1
InChIKey
OJENKXNXJPNEPU-UHFFFAOYSA-M
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
3-oxo- XK-469 DM017338 N. A. Oxidation - Oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008450 XK-469 3-oxo- XK-469 Oxidation - Oxidation AOX1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde oxidase (AOX1) DME0052 Homo sapiens
AOXA_HUMAN
1.2.3.1
[2]
References
1 ClinicalTrials.gov (NCT00028522) R(+)XK469 in Treating Patients With Advanced Neuroblastoma. U.S. National Institutes of Health.
2 Characterization of aldehyde oxidase enzyme activity in cryopreserved human hepatocytes. Drug Metab Dispos. 2012 Feb;40(2):267-75.

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