Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0FH1V
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| Former ID |
DNC007068
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| Drug Name |
2-methylsulfanylestradiol 3,17-O,O-bis-sulfamate
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| Synonyms |
CHEMBL219273; 2-methylsulfanylestradiol 3,17-O,O-bis-sulfamate
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C19H28N2O6S3
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| Canonical SMILES |
CC12CCC3C(C1CCC2OS(=O)(=O)N)CCC4=CC(=C(C=C34)SC)OS(=O)(=O)N
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| 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
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| InChIKey |
DWVUBFTWKROFPD-SSTWWWIQSA-N
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| PubChem Compound ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Steryl-sulfatase (STS) | Target Info | Inhibitor | [1] |
| KEGG Pathway | Steroid hormone biosynthesis | |||
| Pathwhiz Pathway | Androgen and Estrogen Metabolism | |||
| Reactome | Glycosphingolipid metabolism | |||
| WikiPathways | Estrogen metabolism | |||
| Vitamin D Receptor Pathway | ||||
| Sphingolipid metabolism | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | 2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity. J Med Chem. 2006 Dec 28;49(26):7683-96. | |||
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