Drug Information

Drug General Information
Drug ID
D0M2IB
Former ID
DNC003725
Drug Name
MDL-18962
Drug Type
Small molecular drug
Indication Discovery agent Investigative [534514]
Structure
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2D MOL

3D MOL
Formula
C21H26O2
Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CC#C
InChI
1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3
InChIKey
JKPDEYAOCSQBSZ-UHFFFAOYSA-N
PubChem Compound ID
9904788
Target and Pathway
Target(s) Cytochrome P450 19 Target Info Inhibitor [534514]
BioCyc Pathway Superpathway of steroid hormone biosynthesis
Estradiol biosynthesis II
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 Endogenous sterols
WikiPathways Metapathway biotransformation
Tryptophan metabolism
Oxidation by Cytochrome P450
Ovarian Infertility Genes
Metabolism of steroid hormones and vitamin D
FSH signaling pathway
Integrated Breast Cancer Pathway
Phase 1 - Functionalization of compounds
References
Ref 534514J Med Chem. 1997 Sep 26;40(20):3263-70.6 beta-Propynyl-substituted steroids: mechanism-based enzyme-activated irreversible inhibitors of aromatase.
Ref 534514J Med Chem. 1997 Sep 26;40(20):3263-70.6 beta-Propynyl-substituted steroids: mechanism-based enzyme-activated irreversible inhibitors of aromatase.

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