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
SMILES / InChI / InChIKey
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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
InChI Key JKKFKPJIXZFSSB-CBZIJGRNSA-N
References
1. Cha SH, Sekine T, Kusuhara H, Yu E, Kim JY, Kim DK, Sugiyama Y, Kanai Y, Endou H. (2000)
Molecular cloning and characterization of multispecific organic anion transporter 4 expressed in the placenta.
J. Biol. Chem., 275 (6): 4507-12. [PMID:10660625]
2. Gui C, Obaidat A, Chaguturu R, Hagenbuch B. (2010)
Development of a cell-based high-throughput assay to screen for inhibitors of organic anion transporting polypeptides 1B1 and 1B3.
Curr Chem Genomics, 4: 1-8. [PMID:20448812]
3. Kusuhara H, Sekine T, Utsunomiya-Tate N, Tsuda M, Kojima R, Cha SH, Sugiyama Y, Kanai Y, Endou H. (1999)
Molecular cloning and characterization of a new multispecific organic anion transporter from rat brain.
J. Biol. Chem., 274 (19): 13675-80. [PMID:10224140]