Drug Information

Drug General Information
Drug ID
D0S3RZ
Former ID
DNC007071
Drug Name
Estradiol 3,17-O,O-bis-sulfamate
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528582]
Structure
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2D MOL

3D MOL
Formula
C18H26N2O6S2
Canonical SMILES
CC12CCC3C(C1CCC2OS(=O)(=O)N)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI
1S/C18H26N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t14-,15-,16+,17+,18+/m1/s1
InChIKey
ZVSCPWTWOPVEDW-ZBRFXRBCSA-N
PubChem Compound ID
9954405
Target and Pathway
Target(s) Steryl-sulfatase Target Info Inhibitor [528582]
KEGG Pathway Steroid hormone biosynthesis
PathWhiz Pathway Androgen and Estrogen Metabolism
Reactome Glycosphingolipid metabolism
WikiPathways Estrogen metabolism
Vitamin D Receptor Pathway
Sphingolipid metabolism
References
Ref 528582J Med Chem. 2006 Dec 28;49(26):7683-96.2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity.
Ref 528582J Med Chem. 2006 Dec 28;49(26):7683-96.2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity.

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