Details of the Drug

General Information of Drug (ID: DM26MIC)

• Drug Name: 5-Nitro-2-(4-phenoxy-phenyl)-1H-benzoimidazole
• Synonyms: CHEMBL175481; 5-Nitro-2-(4-phenoxy-phenyl)-1H-benzoimidazole

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 331.3
  Topological Polar Surface Area (xlogp); 5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H13N3O3
  IUPAC Name: 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole
  Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
  InChI: InChI=1S/C19H13N3O3/c23-22(24)14-8-11-17-18(12-14)21-19(20-17)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,(H,20,21)
  InChIKey: ZBWXPJPIZQAKGA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11325003
  TTD ID: D0D3AS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase Chk2 (RAD53)	TT9ABMF	CHK2_HUMAN	Inhibitor	[1]

References

• [1] Checkpoint kinase inhibitors: SAR and radioprotective properties of a series of 2-arylbenzimidazoles. J Med Chem. 2005 Mar 24;48(6):1873-85.
• [2] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1988).
• [3] Ribosomal S6 kinase (RSK) modulators: a patent review.Expert Opin Ther Pat. 2016 Sep;26(9):1061-78.
• [4] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [5] Discovery of an orally efficacious inhibitor of anaplastic lymphoma kinase. J Med Chem. 2012 May 24;55(10):4580-93.
• [6] Potent inhibition of checkpoint kinase activity by a hymenialdisine-derived indoloazepine. Bioorg Med Chem Lett. 2004 Aug 16;14(16):4319-21.
• [7] Cellular inhibition of checkpoint kinase 2 (Chk2) and potentiation of camptothecins and radiation by the novel Chk2 inhibitor PV1019 [7-nitro-1H-indole-2-carboxylic acid {4-[1-(guanidinohydrazone)-ethyl]-phenyl}-amide]. J Pharmacol Exp Ther. 2009 Dec;331(3):816-26.
• [8] CCT241533 Is a Potent and Selective Inhibitor of CHK2 that Potentiates the Cytotoxicity of PARP Inhibitors. Cancer Res. 2011 Jan 15;71(2):463-72.
• [9] A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.