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

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR PubMed 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
0.2 21.5-42 - - -
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
- 66.3-240 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.2 0.3-400 - - -

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

Cross References

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