Details of the Drug

General Information of Drug (ID: DMNVG1M)

Drug Name

Benzofuran-3-yl-(indol-3-yl)maleimides

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):
2

Molecular Weight

731.9

Topological Polar Surface Area

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C38H41N3O8S2
IUPAC Name: (2S,4S)-1-[(2R)-3-benzoylsulfinyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
Canonical SMILES: C[C@@H](CS(=O)C(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3.CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C
InChI: InChI=1S/C22H23NO5S2.C16H18N2O3/c1-15(14-30(28)22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);5-6,8,14-15,20H,3-4,7H2,1-2H3/t15-,18-,19-,30?;14-,15+/m01/s1
InChIKey: CPIFLUAOCGEKJE-QTQBKYSQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 alpha (GSK-3A)	TTRZQE3	GSK3A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	From a natural product lead to the identification of potent and selective benzofuran-3-yl-(indol-3-yl)maleimides as glycogen synthase kinase 3beta inhibitors that suppress proliferation and survival of pancreatic cancer cells. J Med Chem. 2009 Apr 9;52(7):1853-63.
2	Challenges and new opportunities in the investigation of new drug therapies to treat frontotemporal dementia. Expert Opin Ther Targets. 2008 Nov;12(11):1367-76.
3	Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.
4	The GSK3 kinase inhibitor lithium produces unexpected hyperphosphorylation of -catenin, a GSK3 substrate, in human glioblastoma cells. Biol Open. 2018 Jan 26;7(1):bio030874.