Details of the Drug

General Information of Drug (ID: DMK1UJV)

• Drug Name: Aminopyrimidine derivative 1
• Synonyms: PMID25656651-Compound-12a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 506.7
  Topological Polar Surface Area (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H34N8OS
  IUPAC Name: N-[4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
  Canonical SMILES: CCC(=O)NC1=CC=C(C=C1)SC2=NC(=CC(=N2)N3CCC4(CCN(C4)C)CC3)NC5=NNC(=C5)C
  InChI: InChI=1S/C26H34N8OS/c1-4-24(35)27-19-5-7-20(8-6-19)36-25-29-21(28-22-15-18(2)31-32-22)16-23(30-25)34-13-10-26(11-14-34)9-12-33(3)17-26/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,35)(H2,28,29,30,31,32)
  InChIKey: ODMCGDLIMBCHLX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25071810
  TTD ID: D08PXF

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.