Drug Information

Drug General Information
Drug ID
D0EK5U
Former ID
DNC006191
Drug Name
16beta-cyano-estradiol
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528033]
Structure
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2D MOL

3D MOL
Formula
C19H23NO2
Canonical SMILES
CC12CCC3C(C1CC(C2O)C#N)CCC4=C3C=CC(=C4)O
InChI
1S/C19H23NO2/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12(10-20)18(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9H2,1H3/t12-,15?,16?,17?,18+,19+/m1/s1
InChIKey
IWVYOPUBSXDPSW-CMYKETFCSA-N
PubChem Compound ID
44407387
Target and Pathway
Target(s) Estradiol 17 beta-dehydrogenase 1 Target Info Inhibitor [528033]
BioCyc Pathway Superpathway of steroid hormone biosynthesis
Estradiol biosynthesis I
KEGG Pathway Steroid hormone biosynthesis
Metabolic pathways
Ovarian steroidogenesis
NetPath Pathway FSH Signaling Pathway
PANTHER Pathway Androgen/estrogene/progesterone biosynthesis
PathWhiz Pathway Androgen and Estrogen Metabolism
Reactome The canonical retinoid cycle in rods (twilight vision)
WikiPathways Steroid Biosynthesis
Metabolism of steroid hormones and vitamin D
Prostate Cancer
References
Ref 528033J Med Chem. 2006 Feb 23;49(4):1325-45.Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1.
Ref 528033J Med Chem. 2006 Feb 23;49(4):1325-45.Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1.

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