Details of the Drug | DrugMAP

General Information of Drug (ID: DMNR6KL)

Drug Name	PMID27828716-Compound-18
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			313.78
	Logarithm of the Partition Coefficient (xlogp)			4.2
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C16H16ClN5 IUPAC Name 2-(2-chlorophenyl)-5,6-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine Canonical SMILES CC1=CC(=NN1)NC2=NC(=NC(=C2C)C)C3=CC=CC=C3Cl InChI InChI=1S/C16H16ClN5/c1-9-8-14(22-21-9)19-15-10(2)11(3)18-16(20-15)12-6-4-5-7-13(12)17/h4-8H,1-3H3,(H2,18,19,20,21,22) InChIKey ONBXAMQNBSFIQS-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 9944655 TTD ID D03ETN

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.