Details of the Drug

General Information of Drug (ID: DMCK5DG)

Drug Name
BADGE
Synonyms SCHEMBL7915436; GTPL2708; 2,2-Bis[4-(oxiranyloxy)phenyl]propane
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H24O4
IUPAC Name
2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
Canonical SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
InChI
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
InChIKey
LCFVJGUPQDGYKZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2286
ChEBI ID
CHEMBL258558
CAS Number
1675-54-3
UNII
F3XRM1NX4H
DrugBank ID
DB14083
TTD ID
D0Q4EU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PPAR-gamma messenger RNA (PPARG mRNA) TTT2SVW PPARG_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Protein Interaction/Cellular Processes [3]
Diablo IAP-binding mitochondrial protein (DIABLO) OTHJ9MCZ DBLOH_HUMAN Protein Interaction/Cellular Processes [3]
DnaJ homolog subfamily B member 4 (DNAJB4) OTUD01BK DNJB4_HUMAN Gene/Protein Processing [4]
Fatty acid-binding protein, adipocyte (FABP4) OT3DKFOU FABP4_HUMAN Gene/Protein Processing [5]
Insulin-like 3 (INSL3) OT7KUNTE INSL3_HUMAN Gene/Protein Processing [6]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [4]
Type I iodothyronine deiodinase (DIO1) OTFYLYJ0 IOD1_HUMAN Gene/Protein Processing [7]
Type II iodothyronine deiodinase (DIO2) OTGPNSLH IOD2_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2708).
2 A synthetic antagonist for the peroxisome proliferator-activated receptor gamma inhibits adipocyte differentiation. J Biol Chem. 2000 Jan 21;275(3):1873-7.
3 Bisphenol A diglycidyl ether-induced apoptosis involves Bax/Bid-dependent mitochondrial release of apoptosis-inducing factor (AIF), cytochrome c and Smac/DIABLO. Br J Pharmacol. 2003 Jun;139(3):495-500. doi: 10.1038/sj.bjp.0705275.
4 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
5 Bisphenol A diglycidyl ether induces adipogenic differentiation of multipotent stromal stem cells through a peroxisome proliferator-activated receptor gamma-independent mechanism. Environ Health Perspect. 2012 Jul;120(7):984-9. doi: 10.1289/ehp.1205063. Epub 2012 May 25.
6 Parallel assessment of the effects of bisphenol A and several of its analogs on the adult human testis. Hum Reprod. 2017 Jul 1;32(7):1465-1473. doi: 10.1093/humrep/dex093.
7 Screening the ToxCast Phase 1, Phase 2, and e1k Chemical Libraries for Inhibitors of Iodothyronine Deiodinases. Toxicol Sci. 2019 Apr 1;168(2):430-442. doi: 10.1093/toxsci/kfy302.