LASOFOXIFENE

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Synonyms
Status
Molecule Category Free-form
ATC G03XC03
UNII 337G83N988
EPA CompTox DTXSID50171037

Structure

InChI Key GXESHMAMLJKROZ-IAPPQJPRSA-N
Smiles Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChI
InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31NO2
Molecular Weight 413.56
AlogP 5.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 32.7
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR Other
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
- 0.1-11.3 - - 26-74
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
- 0.1-24 - - 26-74
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1-24 - - -
Rattus norvegicus
- 11.1-11.3 - - 26-74

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
ChEBI 135938
ChEMBL CHEMBL328190
DrugBank DB06202
FDA SRS 337G83N988
Guide to Pharmacology 7542
PDB C3D
PubChem 216416
SureChEMBL SCHEMBL26815
ZINC ZINC000003918428
CONTENTS