Details of the Drug

General Information of Drug (ID: DM3GU7K)

• Drug Name: Pyridic ketone derivative 1
• Synonyms: PMID28594589-Compound-TABLE3c3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 618.4
  Topological Polar Surface Area (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C22H21F2IN4O5S
  IUPAC Name: 4-[3-(ethylsulfonylamino)-2-methylphenoxy]-5-fluoro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
  Canonical SMILES: CCS(=O)(=O)NC1=C(C(=CC=C1)OC2=C(C(=O)N(C(=C2C(=O)N)NC3=C(C=C(C=C3)I)F)C)F)C
  InChI: InChI=1S/C22H21F2IN4O5S/c1-4-35(32,33)28-14-6-5-7-16(11(14)2)34-19-17(20(26)30)21(29(3)22(31)18(19)24)27-15-9-8-12(25)10-13(15)23/h5-10,27-28H,4H2,1-3H3,(H2,26,30)
  InChIKey: ABFMVRPVXUKQEQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118041703
  TTD ID: D0XW4G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_HUMAN	Inhibitor	[1]
ERK activator kinase 2 (MEK2)	TTTW2NY	MP2K2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ERK activator kinase 2 (MEK2)	DTT	MAP2K2	2.46E-03	-0.71	-2.42
ERK activator kinase 1 (MEK1)	DTT	MAP2K1	6.84E-01	0.03	0.2

References

• [1] MEK inhibitors in oncology: a patent review (2015-Present).Expert Opin Ther Pat. 2017 Aug;27(8):887-906.
• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [3] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
• [4] Clinical pipeline report, company report or official report of MedKoo Biosciences.
• [5] Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
• [6] Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.
• [7] Reversine increases the plasticity of lineage-committed mammalian cells. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10482-7.
• [8] The MEK1 inhibitor PD98059 sensitizes C8161 melanoma cells to cisplatin-induced apoptosis. Melanoma Res. 2001 Feb;11(1):11-9.
• [9] Discovery of 3-hydroxy-4-carboxyalkylamidino-5-arylamino-isothiazoles as potent MEK1 inhibitors. Bioorg Med Chem Lett. 2006 Aug 1;16(15):3975-80.