Details of the Drug

General Information of Drug (ID: DM5EHK2)

• Drug Name: PMID25656651-Compound-16b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 513.5
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C24H18F3N5O3S
  IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
  InChI: InChI=1S/C24H18F3N5O3S/c1-15-7-8-18(30-22(33)16-4-2-6-19(12-16)36(34,35)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
  InChIKey: SCDUZEXJWFANOL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11548024
  TTD ID: D0KR7K

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.