Details of the Drug

General Information of Drug (ID: DMJ4DRI)

• Drug Name: PMID25656651-Compound-15b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 571.5
  Topological Polar Surface Area (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H24F3N5O3
  IUPAC Name: 6-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-N-[3-(2-methyl-1H-imidazol-5-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
  Canonical SMILES: CC1=NC=C(N1)C2=CC(=CC(=C2)NC(=O)C3=CC=CC4=C3C=CC(=C4)OC5=CC(=NC=C5)NC(=O)C6CC6)C(F)(F)F
  InChI: InChI=1S/C31H24F3N5O3/c1-17-36-16-27(37-17)20-11-21(31(32,33)34)14-22(12-20)38-30(41)26-4-2-3-19-13-23(7-8-25(19)26)42-24-9-10-35-28(15-24)39-29(40)18-5-6-18/h2-4,7-16,18H,5-6H2,1H3,(H,36,37)(H,38,41)(H,35,39,40)
  InChIKey: LFBDVPDAUGENGX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59314436
  TTD ID: D0PF2F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

References

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• [3] 2007 FDA drug approvals: a year of flux. Nat Rev Drug Discov. 2008 Feb;7(2):107-9.
• [4] Danusertib, an aurora kinase inhibitor.Expert Opin Investig Drugs.2012 Mar;21(3):383-93.
• [5] ABL001, a Potent Allosteric Inhibitor of BCR-ABL, Prevents Emergence of Resistant Disease When Administered in Combination with Nilotinib in an in Vivo Murine Model of Chronic Myeloid Leukemia, NorthBuilding, 2014, 120-125.
• [6] Asciminib in Chronic Myeloid Leukemia after ABL Kinase Inhibitor Failure. N Engl J Med. 2019 Dec 12;381(24):2315-2326.
• [7] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [8] Design, synthesis and preclinical evaluation of NRC-AN-019. Int J Oncol. 2013 Jan;42(1):168-78.
• [9] Preclinical development of HQP1351, a multikinase inhibitor targeting a broad spectrum of mutant KIT kinases, for the treatment of imatinib-resistant gastrointestinal stromal tumors. Cell Biosci. 2019 Oct 26;9:88.
• [10] NPB001-05 inhibits Bcr-Abl kinase leading to apoptosis of imatinib-resistant cells. Front Biosci (Elite Ed). 2011 Jun 1;3:1273-88.