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
  Logarithm of the Partition Coefficient (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

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