Details of the Drug | DrugMAP

General Information of Drug (ID: DM9VXY7)

Drug Name	PMID27828716-Compound-16
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			443.7
	Topological Polar Surface Area (xlogp)			4.3
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			7
Chemical Identifiers	Formula C14H8Cl3F3N4OS IUPAC Name N-[2-[4,7-dichloro-6-(3-chlorothiophen-2-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,2,2-trifluoroacetamide Canonical SMILES C1=CSC(=C1Cl)C2=C(C3=C(N2CCNC(=O)C(F)(F)F)C(=NC=N3)Cl)Cl InChI InChI=1S/C14H8Cl3F3N4OS/c15-6-1-4-26-11(6)9-7(16)8-10(12(17)23-5-22-8)24(9)3-2-21-13(25)14(18,19)20/h1,4-5H,2-3H2,(H,21,25) InChIKey OHSATPMXJJAETD-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 23122113 TTD ID D0P8RK

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	Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.
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	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.