Endoxifen - CAS 112093-28-4
Catalog number: 112093-28-4
Category: Inhibitor
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Molecular Formula:
Molecular Weight:
Estrogen Receptor/ERR
Endoxifen, a significant metamolite of Tamoxifen, is a regulator of estrogen receptor and could be effective in the treatment of estrogen-dependent breast cancer. IC50: 1.6 μM.
>98 %
Off-White to Pink Solid
10 mM in DMSO
Amber Vial, -86°C Freezer, Under Inert Atmosphere
Endoxifen is a regulator of estrogen receptor and could be effective in the treatment of estrogen-dependent breast cancer.
Shelf Life:
As supplied, 2 years from the QC date provided on the Certificate of Analysis, when stored properly
Boiling Point:
519.327ºC at 760 mmHg
Canonical SMILES:
1.Locating the binding sites of anticancer tamoxifen and its metabolites 4-hydroxytamoxifen and endoxifen on bovine serum albumin.
Bourassa P;Dubeau S;Maharvi GM;Fauq AH;Thomas TJ;Tajmir-Riahi HA Eur J Med Chem. 2011 Sep;46(9):4344-53. doi: 10.1016/j.ejmech.2011.07.005. Epub 2011 Jul 8.
The breast anticancer drug tamoxifen and its metabolites bind serum albumins. We located the binding sites of tamoxifen, 4-hydroxytamoxifen and endoxifen on bovine serum albumin (BSA). FTIR, CD and fluorescence spectroscopic methods as well as molecular modeling were used to characterize the drug binding mode, binding constant and the effect of drug binding on BSA stability and conformation. Structural analysis showed that tamoxifen and its metabolites bind BSA via hydrophobic and hydrophilic interactions with overall binding constants of K(tam-BSA) = 1.96 (± 0.2)× 10(4)M(-1), K(4-hydroxytam-BSA) = 1.80 (± 0.4)× 10(4)M(-1) and K(endox-BSA) = 8.01 (± 0.8)× 10(3)M(-1). The number of bound drug molecules per protein is 1.7 (tamoxifen), 1.4 (4-hydroxitamoxifen) and 1.13 (endoxifen). The participation of several amino acid residues in drug-protein complexes is stabilized by extended hydrogen bonding network with the free binding energy of -13.47 (tamoxifen), -13.79 (4-hydroxtamoxifen) and -12.72 kcal/mol (endoxifen). The order of binding is 4-hydroxy-tamoxen>tamoxifen>endoxifen. BSA conformation was altered by a major reduction of α-helix from 63% (free BSA) to 41% with tamoxifen, to 39% with 4-hydroxytamoxifen, and to 47% with endoxifen.
2.Exploiting Pharmacokinetic Models of Tamoxifen and Endoxifen to Identify Factors Causing Subtherapeutic Concentrations in Breast Cancer Patients.
Klopp-Schulze L;Joerger M;Wicha SG;Ter Heine R;Csajka C;Parra-Guillen ZP;Kloft C Clin Pharmacokinet. 2018 Feb;57(2):229-242. doi: 10.1007/s40262-017-0555-z.
BACKGROUND AND OBJECTIVES: ;A better understanding of the highly variable pharmacokinetics (PK) of tamoxifen and its active metabolite endoxifen in breast cancer patients is crucial to support individualised treatment. This study used a modelling and simulation approach to quantitatively assess the influence of cytochrome P450 (CYP) 2D6 activity and other relevant factors on tamoxifen and endoxifen PK to identify subgroups at risk for subtherapeutic endoxifen concentrations.;METHODS: ;Simulations were performed using two previously published PK models jointly describing tamoxifen and endoxifen with CYP2D6 and CYP3A4/5 enzyme activities implemented as covariates. Steady-state predictions were compared between models and with the literature values. Factors potentially causing between-model discrepancies were explored. A previously published threshold (6 ng/mL) was used to identify patients with subtherapeutic endoxifen concentrations and to perform a dose adaptation study.;RESULTS: ;Steady-state predictions of tamoxifen and endoxifen were considerably different between the models. The factors, differences in sampling time, adherence and bioavailability, were not able to fully capture between-model variability.
3.[Terbinafine : Relevant drug interactions and their management].
Dürrbeck A;Nenoff P Hautarzt. 2016 Sep;67(9):718-23. doi: 10.1007/s00105-016-3853-8.
The allylamine terbinafine is the probably most frequently prescribed systemic antifungal agent in Germany for the treatment of dermatomycoses and onychomycoses. According to the German drug law, terbinafine is approved for patients who are 18 years and older; however, this antifungal agent is increasingly used off-label for treatment of onychomycoses and tinea capitis in children. Terbinafine is associated with only a few interactions with other drugs, which is why terbinafine can generally be used without problems in older and multimorbid patients. Nevertheless, some potential interactions of terbinafine with certain drug substances are known, including substances of the group of antidepressants/antipsychotics and some cardiovascular drugs. Decisive for the relevance of interactions is-along with the therapeutic index of the substrate and the possible alternative degradation pathways-the genetically determined type of metabolism. When combining terbinafine with tricyclic antidepressants or selective serotonin reuptake inhibitors and serotonin/noradrenalin reuptake inhibitors, the clinical response and potential side effects must be monitored. Problematic is the use of terbinafine with simultaneous treatment with tamoxifen.
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CAS 112093-28-4 Endoxifen

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