Details of the Drug

General Information of Drug (ID: DMTOFGH)

• Drug Name: PMID25656651-Compound-23b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 523.5
  Topological Polar Surface Area (xlogp); 4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H24F3N7O2
  IUPAC Name: N-[1-propan-2-yl-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
  Canonical SMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F)NC(=O)C5CC5
  InChI: InChI=1S/C26H24F3N7O2/c1-14(2)36-23-20(22(30-13-31-23)34-24(37)16-6-7-16)21(35-36)15-8-10-18(11-9-15)32-25(38)33-19-5-3-4-17(12-19)26(27,28)29/h3-5,8-14,16H,6-7H2,1-2H3,(H2,32,33,38)(H,30,31,34,37)
  InChIKey: UNZJMBBOGIRTFD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 45381436
  TTD ID: D0U2LO

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

• [1] Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.
• [2] A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
• [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.