RALOXIFENE

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: Parent
ATC: G03XC01
UNII: YX9162EO3I

Structure
InChI Key GZUITABIAKMVPG-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
MODULATOR Estrogen receptor modulator
Primary Target
Estrogen receptor-α
Estrogen receptor-β
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 2000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - 9900-9900 -
Enzyme Hydrolase
- 4000-8500 - - 2.578
Enzyme Isomerase
- - - 1 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 3666 - - -
Enzyme Oxidoreductase
- 3-44.5 - 0.87-2.3 0
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 33000-128000 - - -
Enzyme Transferase
- - - -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 2080-2080 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 3989 - 1330 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- 1176 - 2342 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1664 - 107 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 1174 - 1932 88
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 1178 - 69-226 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 2111 - 1185 -
Membrane receptor
- 1174 - 38-286 88
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
- 11560 - - 71.4
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
11710 - - - -
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 2.4 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 1.6-7430 - 2.74-23 96-96
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 1869 - 1485 -
Unclassified protein
- 55600 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Polycystic Ovary Syndrome 3 D011085 ClinicalTrials
Psychotic Disorders 3 D011618 ClinicalTrials
Bone Diseases, Metabolic 3 D001851 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Cognitive Dysfunction 3 D060825 ClinicalTrials
Osteoporosis, Postmenopausal 3 D015663 ClinicalTrials
Osteoporosis 3 D010024 ClinicalTrials
Menopause 2 D008593 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Alzheimer Disease 2 D000544 ClinicalTrials
Prostatic Neoplasms 1 D011471 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 84449-90-1
ChEBI 8772
ChEMBL CHEMBL81
DrugBank DB00481
DrugCentral 2351
EPA CompTox DTXSID3023550
FDA SRS YX9162EO3I
Human Metabolome Database HMDB14624
Guide to Pharmacology 2820
KEGG C07228
PDB RAL
PharmGKB PA451221
PubChem 5035
SureChEMBL SCHEMBL6144
ZINC ZINC000000538275
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