Drug Information

Drug General Information
Drug ID
D0A0CG
Former ID
DNC006185
Drug Name
16-(thiophen-2-yl)methylene-estrone
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528033]
Structure
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2D MOL

3D MOL
Formula
C23H24O2S
Canonical SMILES
CC12CCC3C(C1CC(=CC4=CC=CS4)C2=O)CCC5=C3C=CC(=C5)O
InChI
1S/C23H24O2S/c1-23-9-8-19-18-7-5-16(24)11-14(18)4-6-20(19)21(23)13-15(22(23)25)12-17-3-2-10-26-17/h2-3,5,7,10-12,19-21,24H,4,6,8-9,13H2,1H3/b15-12+/t19?,20?,21?,23-/m0/s1
InChIKey
NTDFYDJSLAOTRY-LUYQZUMISA-N
PubChem Compound ID
44407400
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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