Details of the Drug

General Information of Drug (ID: DMEMSB2)

• Drug Name: PMID25991433-Compound-Q1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 444.4
  Topological Polar Surface Area (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C22H18F2N2O6
  IUPAC Name: N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
  Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=C(C=C(C=C2)C3=CC(=CC(=C3)F)F)[N+](=O)[O-]
  InChI: InChI=1S/C22H18F2N2O6/c1-30-19-9-14(10-20(31-2)21(19)32-3)22(27)25-17-5-4-12(8-18(17)26(28)29)13-6-15(23)11-16(24)7-13/h4-11H,1-3H3,(H,25,27)
  InChIKey: UCSAAECBPXPZFV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56946834
  TTD ID: D0V7UQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Jun N terminal kinase (JNK)	TTR2TXZ	MK08_HUMAN; MK09_HUMAN; MK10_HUMAN	Inhibitor	[1]
Mitogen-activated protein kinase (MAPK)	TTVOE6D	NOUNIPROTAC	Inhibitor	[1]

References

• [1] c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
• [2] WO patent application no. 2010,0456,51, Methods for analyzing drug response.
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [4] Leucine-rich repeat kinase 2 inhibitors: a patent review (2014-2016).Expert Opin Ther Pat. 2017 Jun;27(6):667-676.
• [5] The JNK inhibitor XG-102 protects against TNBS-induced colitis.PLoS One.2012;7(3):e30985.
• [6] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [7] Signal integration by JNK and p38 MAPK pathways in cancer development.Nat Rev Cancer.2009 Aug;9(8):537-49.
• [8] In vitro metabolism of a novel JNK inhibitor tanzisertib: interspecies differences in oxido-reduction and characterization of enzymes involved in metabolism. Xenobiotica. 2015;45(6):465-80.
• [9] c-Jun N-terminal kinase is required for metalloproteinase expression and joint destruction in inflammatory arthritis. J Clin Invest. 2001 Jul;108(1):73-81.