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]
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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

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Adiponectin (ADIPOQ)	OTNX23LE	ADIPO_HUMAN	Gene/Protein Processing	[3]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Protein Interaction/Cellular Processes	[4]
BH3-interacting domain death agonist (BID)	OTOSHSHU	BID_HUMAN	Protein Interaction/Cellular Processes	[4]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3)	OTC1UOHP	ATF3_HUMAN	Gene/Protein Processing	[5]
Diablo IAP-binding mitochondrial protein (DIABLO)	OTHJ9MCZ	DBLOH_HUMAN	Protein Interaction/Cellular Processes	[4]
DnaJ homolog subfamily B member 4 (DNAJB4)	OTUD01BK	DNJB4_HUMAN	Gene/Protein Processing	[5]
Fatty acid-binding protein, adipocyte (FABP4)	OT3DKFOU	FABP4_HUMAN	Gene/Protein Processing	[3]
Glutamate--cysteine ligase regulatory subunit (GCLM)	OT6CP234	GSH0_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	[5]

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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 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.
4	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.
5	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.
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.