RALOXIFENE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 4F86W47BR6
EPA CompTox DTXSID1034181
Parent Compound: RALOXIFENE

Structure

InChI Key BKXVVCILCIUCLG-UHFFFAOYSA-N
Smiles Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChI
InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28ClNO4S
Molecular Weight 510.06
AlogP 6.08
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 70.0
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor beta modulator MODULATOR DailyMed 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
- 0.37-22 - 0.37 -
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
- 0.37-341 - 2.74 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.02 0.2-43 - - -
Rattus norvegicus
- - - 0.37-2.74 -

Target Conservation

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

Cross References

Resources Reference
ChEBI 50740
ChEMBL CHEMBL1116
FDA SRS 4F86W47BR6
Guide to Pharmacology 2820
KEGG C07228
PDB RAL
PubChem 54900
SureChEMBL SCHEMBL19077
ZINC ZINC00538275
CONTENTS