Details of the Drug

General Information of Drug (ID: DMLGD52)

• Drug Name: PMID25656651-Compound-40
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 629.6
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C31H29F6N7O
  IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[1-methyl-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]imidazol-4-yl]ethynyl]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN(C(=N4)C5=NC=C(N5)C(F)(F)F)C
  InChI: InChI=1S/C31H29F6N7O/c1-19-4-5-21(14-20(19)6-9-24-18-43(3)28(39-24)27-38-16-26(41-27)31(35,36)37)29(45)40-23-8-7-22(25(15-23)30(32,33)34)17-44-12-10-42(2)11-13-44/h4-5,7-8,14-16,18H,10-13,17H2,1-3H3,(H,38,41)(H,40,45)
  InChIKey: HTQFCQUXHWQFLM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 136248912
  TTD ID: D0F5HC

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.