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

General Information of Drug (ID: DR3349)
Drug Name
Endoxifen
Synonyms Endoxifen (topical formulation, cancer); Endoxifen (topical formulation, cancer), Jina Pharmaceuticals; Tamoxifen metabolite (topical formulation, cancer), Jina Pharmaceuticals
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 373.5 Topological Polar Surface Area 41.5
Heavy Atom Count 28 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
10090750
ChEBI ID
CHEBI:80555
CAS Number
112093-28-4
TTD Drug ID
D0W4EB
Formula
C25H27NO2
Canonical SMILES
CC/C(=C(\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
InChI
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
InChIKey
MHJBZVSGOZTKRH-IZHYLOQSSA-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
Endoxifen O-Glucuronide DM016588
131769920
Unclear - Unclear 1 [2]
Endoxifen Sulfate DM016596
131770047
Unclear - Unclear 1 [2]
Norendoxifen DM000008
68037237
Oxidation - Demethylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011557 Endoxifen Norendoxifen Oxidation - Demethylation Unclear [2]
MR011558 Endoxifen Endoxifen O-Glucuronide Unclear - Unclear UGT1A8 ... [2]
MR011559 Endoxifen Endoxifen Sulfate Unclear - Unclear SULT1A1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[2]
UDP-glucuronosyltransferase 1A10 (UGT1A10) DME0075 Homo sapiens
UD110_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
References
1 ClinicalTrials.gov (NCT02311933) Tamoxifen Citrate or Z-Endoxifen Hydrochloride in Treating Patients With Locally Advanced or Metastatic, Estrogen Receptor-Positive, HER2-Negative Breast Cancer. U.S.National Institutes of Health.
2 Clinical pharmacokinetics and pharmacogenetics of tamoxifen and endoxifen

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