Drug Information

Drug General Information
Drug ID
D0FH1V
Former ID
DNC007068
Drug Name
2-methylsulfanylestradiol 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
C19H28N2O6S3
Canonical SMILES
CC12CCC3C(C1CCC2OS(=O)(=O)N)CCC4=CC(=C(C=C34)SC)OS(=O)(<br />=O)N
InChI
1S/C19H28N2O6S3/c1-19-8-7-12-13(15(19)5-6-18(19)27-30(21,24)25)4-3-11-9-16(26-29(20,22)23)17(28-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
InChIKey
DWVUBFTWKROFPD-SSTWWWIQSA-N
PubChem Compound ID
16098588
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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