DROLOXIFENE

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Synonyms
Status
Molecule Category UNKNOWN
UNII 0M67U6Z98F
EPA CompTox DTXSID9022441

Structure

InChI Key ZQZFYGIXNQKOAV-OCEACIFDSA-N
Smiles CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
InChI
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO2
Molecular Weight 387.52
AlogP 5.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 32.7
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR PubMed PubMed
Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- - - - 29
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- - - - 29
Assay Description Organism Bioactivity Reference
Percent inhibition of [3H]estradiol binding to cytoplasmic estrogen receptor of rat uterus Rattus norvegicus 28.5 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 18.17 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 11.1 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 17.39 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 17.39 %

Related Entries

Cross References

Resources Reference
ChEBI 34731
ChEMBL CHEMBL487
FDA SRS 0M67U6Z98F
Human Metabolome Database HMDB0013868
KEGG C14296
PubChem 3033767
SureChEMBL SCHEMBL4842
ZINC ZINC000001585847
CONTENTS