ARZOXIFENE

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Synonyms
Status
Molecule Category Free-form
UNII E569WG6E60
EPA CompTox DTXSID10171255

Structure

InChI Key MCGDSOGUHLTADD-UHFFFAOYSA-N
Smiles COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChI
InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29NO4S
Molecular Weight 475.61
AlogP 6.94
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 51.16
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 34.0

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
0 22-42 - - -
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
- 66-240 - - -
Assay Description Organism Bioactivity Reference
Displacement of [3H]estradiol from human recombinant ERalpha Homo sapiens 21.5 nM
Displacement of [3H]estradiol from human recombinant ERbeta Homo sapiens 66.3 nM
Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay Homo sapiens 0.2 nM
Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by CellTiter-Glo assay Homo sapiens 400.0 nM
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis Homo sapiens 42.0 nM
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis Homo sapiens 240.0 nM
Antagonist activity at estrogen receptor in human MCF7 cells assessed as inhibition of 17beta-estradiol-mediated transcriptional activation after 24 hrs by luciferase reporter gene assay Homo sapiens 0.3 nM

Cross References

Resources Reference
ChEMBL CHEMBL226267
DrugBank DB06249
FDA SRS E569WG6E60
PubChem 179337
SureChEMBL SCHEMBL285277
ZINC ZINC000001544683
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