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
  Logarithm of the Partition Coefficient (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

• [1] Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.