Drug Information

Drug General Information
Drug ID
D0G4KT
Former ID
DNC006180
Drug Name
16-isobutylidene-estradiol
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528033]
Structure
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2D MOL

3D MOL
Formula
C22H30O2
Canonical SMILES
CC(C)C=C1CC2C3CCC4=C(C3CCC2(C1O)C)C=CC(=C4)O
InChI
1S/C22H30O2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-21,23-24H,4,6,8-9,12H2,1-3H3/b15-10+/t18?,19?,20?,21-,22-/m0/s1
InChIKey
NOFDRMUQQIVAPE-QHMVYYSYSA-N
PubChem Compound ID
44407414
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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