estrone-3-sulphate   Click here for help

GtoPdb Ligand ID: 4749

Synonyms: estrone hydrogen sulfate | estrone hydrogen sulphate | estrone-3-sulfate | Ogen®
Approved drug
estrone-3-sulphate is an approved drug (FDA (1977))
Comment: A component of the approved drug estropipate (a salt of estrone sulfate and piperazine).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 89.05
Molecular weight 350.12
XLogP 1.78
No. Lipinski's rules broken 0
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Canonical SMILES O=C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O
Isomeric SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
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Summary of Clinical Use Click here for help
Estropipate is used to treat post-menopausal symptoms arising from estrogen deficiency (such as vaginal atrophy and osteoporosis), as well as some estrogen responsive breast and prostate cancers.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Acts like estradiol, via estrogen receptor α, to regulate transcription of genes containing estrogen response elements.