Details of the Drug

General Information of Drug (ID: DMDP4GY)

• Drug Name: Aminopyrimidine derivative 3
• Synonyms: PMID25656651-Compound-12c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 560.6
  Topological Polar Surface Area (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C26H31F3N8OS
  IUPAC Name: 3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
  Canonical SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)CC(F)(F)F)N4CCC(CC4)N5CCCC5
  InChI: InChI=1S/C26H31F3N8OS/c1-17-14-22(35-34-17)31-21-15-23(37-12-8-19(9-13-37)36-10-2-3-11-36)33-25(32-21)39-20-6-4-18(5-7-20)30-24(38)16-26(27,28)29/h4-7,14-15,19H,2-3,8-13,16H2,1H3,(H,30,38)(H2,31,32,33,34,35)
  InChIKey: SFNFDXQNCXVCLJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25072757
  TTD ID: D0B5DX

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.