Details of the Drug

General Information of Drug (ID: DM72T58)

• Drug Name: Pyrimidinyl pyrazolamine derivative 1
• Synonyms: PMID25656651-Compound-14
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 552.6
  Topological Polar Surface Area (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C28H31F3N8O
  IUPAC Name: N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)CNC(C)C)C(F)(F)F)NC3=CC(=NN3C4=NC=NC(=C4)NC)C
  InChI: InChI=1S/C28H31F3N8O/c1-16(2)33-14-19-9-20(11-21(10-19)28(29,30)31)27(40)36-22-7-6-17(3)23(12-22)37-26-8-18(4)38-39(26)25-13-24(32-5)34-15-35-25/h6-13,15-16,33,37H,14H2,1-5H3,(H,36,40)(H,32,34,35)
  InChIKey: ZBUIYGDQZSKXHD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59173275
  TTD ID: D0BE9U

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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• [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.