Drug Information

Drug General Information
Drug ID
D01KKU
Former ID
DNC009282
Drug Name
NSC-94258
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529519]
Formula
C15H10O3
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O
InChI
1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChIKey
MQGPSCMMNJKMHQ-UHFFFAOYSA-N
PubChem Compound ID
5281894
Target and Pathway
Target(s) Aldose reductase Target Info Inhibitor [525506]
Cytochrome P450 19 Target Info Inhibitor [530867]
Estradiol 17 beta-dehydrogenase 1 Target Info Inhibitor [529519]
BioCyc Pathway Methylglyoxal degradation III
Acetone degradation I (to methylglyoxal)PWY-7305:Superpathway of steroid hormone biosynthesis
Estradiol biosynthesis II
Estradiol biosynthesis IPWY-7305:Superpathway of steroid hormone biosynthesis
Estradiol biosynthesis I
KEGG Pathway Pentose and glucuronate interconversions
Fructose and mannose metabolism
Galactose metabolism
Glycerolipid metabolism
Metabolic pathwayshsa00140:Steroid hormone biosynthesis
Metabolic pathways
Ovarian steroidogenesishsa00140:Steroid hormone biosynthesis
Ovarian steroidogenesis
NetPath Pathway IL1 Signaling Pathway
TGF_beta_Receptor Signaling PathwayNetPath_25:FSH Signaling PathwayNetPath_25:FSH Signaling Pathway
PANTHER Pathway Androgen/estrogene/progesterone biosynthesisP02727:Androgen/estrogene/progesterone biosynthesis
PathWhiz Pathway Fructose and Mannose Degradation
Pyruvate Metabolism
Pterine Biosynthesis
Glycerolipid Metabolism
Galactose MetabolismPW000045:Androgen and Estrogen MetabolismPW000045:Androgen and Estrogen Metabolism
Reactome Endogenous sterolsR-HSA-2453902:The canonical retinoid cycle in rods (twilight vision)
WikiPathways Metapathway biotransformation
Polyol Pathway
Metabolism of steroid hormones and vitamin DWP702: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 compoundsWP496:Steroid Biosynthesis
Prostate Cancer
References
Ref 529519J Med Chem. 2008 Jul 24;51(14):4188-99. Epub 2008 Jun 6.Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.
Ref 525506J Med Chem. 1999 Jun 3;42(11):1881-93.1-Benzopyran-4-one antioxidants as aldose reductase inhibitors.
Ref 529519J Med Chem. 2008 Jul 24;51(14):4188-99. Epub 2008 Jun 6.Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.
Ref 530867Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64. Epub 2010 Apr 8.Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19).