Details of the Drug

General Information of Drug (ID: DMW039D)

• Drug Name: Aminopyrimidine derivative 4
• Synonyms: PMID25656651-Compound-13
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 583.7
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C28H32F3N9S
  IUPAC Name: 6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine
  Canonical SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC4=C(C=C3)N=C(C=C4)C(F)(F)F)N5CCN(CC5)C6CCN(CC6)C
  InChI: InChI=1S/C28H32F3N9S/c1-18-15-25(37-36-18)33-24-17-26(40-13-11-39(12-14-40)20-7-9-38(2)10-8-20)35-27(34-24)41-21-4-5-22-19(16-21)3-6-23(32-22)28(29,30)31/h3-6,15-17,20H,7-14H2,1-2H3,(H2,33,34,35,36,37)
  InChIKey: CBMIRUJKKBNHQV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25015762
  TTD ID: D0HF0R

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.