Details of the Drug

General Information of Drug (ID: DM5EHK2)

• Drug Name: PMID25656651-Compound-16b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 513.5
  Topological Polar Surface Area (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C24H18F3N5O3S
  IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
  InChI: InChI=1S/C24H18F3N5O3S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)36(34,35)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
  InChIKey: SCDUZEXJWFANOL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11548024
  TTD ID: D0KR7K

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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• [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.
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• [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.