Details of the Drug | DrugMAP

General Information of Drug (ID: DMKJN9G)

Drug Name	Quinolinyl pyrazinyl urea derivative 2
Synonyms	PMID27828716-Compound-3
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			333.27
	Logarithm of the Partition Coefficient (xlogp)			1.8
	Rotatable Bond Count (rotbonds)			2
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			7
Chemical Identifiers	Formula C15H10F3N5O IUPAC Name 1-pyrazin-2-yl-3-[6-(trifluoromethyl)quinolin-4-yl]urea Canonical SMILES C1=CC2=NC=CC(=C2C=C1C(F)(F)F)NC(=O)NC3=NC=CN=C3 InChI InChI=1S/C15H10F3N5O/c16-15(17,18)9-1-2-11-10(7-9)12(3-4-20-11)22-14(24)23-13-8-19-5-6-21-13/h1-8H,(H2,20,21,22,23,24) InChIKey GHAZVJQMLWOQLP-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 24858859 TTD ID D0RD9V

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.