IDOXIFENE

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Synonyms
Status
Molecule Category Free-form
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
Number of Rotational Bond 8.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR Wikipedia PubMed
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
- 7.5 - - -
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
- 7.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
7 - - - -
Oryctolagus cuniculus
- 7.5 - - -

Target Conservation

Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Related Entries

Cross References

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