IDOXIFENE

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Synonyms
Status
Molecule Category UNKNOWN
UNII 456UXE9867
EPA CompTox DTXSID5043926

Structure

InChI Key JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Smiles CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChI
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30INO
Molecular Weight 523.46
AlogP 7.13
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR Wikipedia 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(%)
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1A
- 1500 - - -
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1B
- 1500 - - -
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1C
- 1500 - - -
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
- 8 - - -
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
- 8 - - -
Assay Description Organism Bioactivity Reference
Stimulation of alkaline phosphatase activity in Ishikawa human endometrial adenocarcinoma cells Homo sapiens 7.0 nM
Displacement of [3H]17-beta-estradiol from Estrogen receptor of rabbit uterine tissue Oryctolagus cuniculus 7.5 nM
Growth inhibition of human HL60 cells after 4 hrs by MTT assay Homo sapiens 7.7 ug.mL-1

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL6318
FDA SRS 456UXE9867
PubChem 3034011
SureChEMBL SCHEMBL19216
ZINC ZINC000001533058
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