Drug Information

Drug General Information
Drug ID
D0S2BW
Former ID
DNC006174
Drug Name
Methyl estradiol-16-beta-carboxylate
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528033]
Structure
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2D MOL

3D MOL
Formula
C20H26O4
Canonical SMILES
CC12CCC3C(C1CC(C2O)C(=O)OC)CCC4=C3C=CC(=C4)O
InChI
1S/C20H26O4/c1-20-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)17(20)10-16(18(20)22)19(23)24-2/h4,6,9,14-18,21-22H,3,5,7-8,10H2,1-2H3/t14?,15?,16-,17?,18-,20-/m0/s1
InChIKey
ATXQVYDXJMHPHM-ASCAHHBESA-N
PubChem Compound ID
44407416
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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