AFIMOXIFENE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 95K54647BZ
EPA CompTox DTXSID7022384

Structure

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

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR KEGG Wikipedia
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
- 0.53-70 - - -
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
- 1-1.68 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.5 0.53-150 - - -
Mus musculus
- - - - 21.51

Target Conservation

Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen-related receptor gamma
Description: Estrogen-related receptor gamma
Organism : Homo sapiens
P62508 ENSG00000196482
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Related Entries

Cross References

Resources Reference
ChEBI 44616
ChEMBL CHEMBL489
DrugBank DB04468
FDA SRS 95K54647BZ
Human Metabolome Database HMDB0060530
KEGG C05011
PDB OHT
SureChEMBL SCHEMBL9189
ZINC ZINC000000902197
CONTENTS