RALOXIFENE

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Synonyms
Status
Molecule Category Free-form
ATC G03XC01
UNII YX9162EO3I
EPA CompTox DTXSID3023550

Structure

InChI Key GZUITABIAKMVPG-UHFFFAOYSA-N
Smiles O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChI
InChI=1S/C28H27NO4S/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

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27NO4S
Molecular Weight 473.59
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- - - 1-66 -
Enzyme Oxidoreductase
- 3-500 - 0.87-2.3 0
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 88-97
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 69-750 -
Membrane receptor
- - - 69-750 88-97
Secreted protein
- - 710 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
- - - - 71.4
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
0.66-22 0.18-222 - 0.03-2 74.81-113
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
260 0.2-577 - 2.74-23 96-120
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 38 -
Homo sapiens
0.04-0.66 0.18-577 710 0.03-750 0-120
Macaca fascicularis
- 500 - - -
Mus musculus
- 500 - - -
Oryctolagus cuniculus
- 7.7 - - -
Rattus norvegicus
- 0.7-3.4 - - 38-105
Saccharomyces cerevisiae
- - - 66 -

Cross References

Resources Reference
ChEBI 8772
ChEMBL CHEMBL81
DrugBank DB00481
DrugCentral 2351
FDA SRS YX9162EO3I
Human Metabolome Database HMDB0014624
Guide to Pharmacology 2820
KEGG C07228
PDB RAL
PharmGKB PA451221
PubChem 5035
SureChEMBL SCHEMBL6144
ZINC ZINC000000538275
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