Details of the Drug

General Information of Drug (ID: DMNSPFG)

• Drug Name: Chk2 inhibitor II
• Synonyms: BML-277; 516480-79-8; Chk2 Inhibitor II; Chk2 Inhibitor II hydrate; CHEMBL179583; 2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide; C20H14ClN3O2; 2-[4-(4-Chlorophenoxy)phenyl]-1h-Benzimidazole-6-Carboxamide; 2-[4-(4-chlorophenoxy)phenyl]-1H-1,3-benzodiazole-6-carboxamide; 2-(4-(4-Chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide hydrate; 2-arylbenzimidazole; 4a9r; MLS006010751; GTPL5954; BML277; SCHEMBL1723139; CTK8E8283; BDBM34064; DTXSID40433479; MolPort-039-139-575; HMS3229E12; ZINC3815901; EX-A1077; BCP09077

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); 363.8
  Topological Polar Surface Area (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H14ClN3O2
  IUPAC Name: 2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide
  Canonical SMILES: C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=O)N)OC4=CC=C(C=C4)Cl
  InChI: InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
  InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9969021
  CAS Number: 516480-79-8
  TTD ID: D0EM1C

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	[2]

References

• [1] 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. (Ligand id: 5954).
• [2] 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.
• [3] 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).
• [4] Ribosomal S6 kinase (RSK) modulators: a patent review.Expert Opin Ther Pat. 2016 Sep;26(9):1061-78.
• [5] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [6] Discovery of an orally efficacious inhibitor of anaplastic lymphoma kinase. J Med Chem. 2012 May 24;55(10):4580-93.
• [7] Potent inhibition of checkpoint kinase activity by a hymenialdisine-derived indoloazepine. Bioorg Med Chem Lett. 2004 Aug 16;14(16):4319-21.
• [8] Checkpoint kinase inhibitors: SAR and radioprotective properties of a series of 2-arylbenzimidazoles. J Med Chem. 2005 Mar 24;48(6):1873-85.
• [9] 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.
• [10] 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.