Details of the Drug | DrugMAP

General Information of Drug (ID: DMYEDJI)

Drug Name	Tricyclic 5-quinolone derivative 1
Synonyms	PMID27828716-Compound-9
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			447.5
	Topological Polar Surface Area (xlogp)			1.9
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			3
	Hydrogen Bond Acceptor Count (hbondacc)			8
Chemical Identifiers	Formula C22H27F2N5O3 IUPAC Name 8-[(1-acetylpiperidin-4-yl)amino]-6-amino-7,9-difluoro-1,1-dimethyl-5-oxo-2,3-dihydropyrrolo[1,2-a]quinoline-4-carboxamide Canonical SMILES CC(=O)N1CCC(CC1)NC2=C(C(=C3C(=C2F)N4C(=C(C3=O)C(=O)N)CCC4(C)C)N)F InChI InChI=1S/C22H27F2N5O3/c1-10(30)28-8-5-11(6-9-28)27-18-15(23)17(25)14-19(16(18)24)29-12(4-7-22(29,2)3)13(20(14)31)21(26)32/h11,27H,4-9,25H2,1-3H3,(H2,26,32) InChIKey KPYGNCXHNQMYPD-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 72695231 TTD ID D0XR7S

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.