Details of the Drug

General Information of Drug (ID: DMBKRY7)

• Drug Name: PMID25656651-Compound-29b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 515.6
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H22FN7O2S
  IUPAC Name: 4-amino-N-[5-[[2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=NN2CC3=CC=C(C=C3)F)C)NC(=O)C4=CSC5=C4N=CN=C5N
  InChI: InChI=1S/C26H22FN7O2S/c1-14-3-8-18(10-20(14)32-25(35)19-12-37-23-22(19)29-13-30-24(23)28)31-26(36)21-9-15(2)33-34(21)11-16-4-6-17(27)7-5-16/h3-10,12-13H,11H2,1-2H3,(H,31,36)(H,32,35)(H2,28,29,30)
  InChIKey: XYZZDCAVPVYIRF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 53345434
  TTD ID: D0I5VG

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.