Details of the Drug

General Information of Drug (ID: DMECOY7)

• Drug Name: PMID25656651-Compound-38
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 526.6
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H28F2N6O
  IUPAC Name: N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(CC3(F)F)N4CCN(CC4)C)C#CC5=CN=C6N5N=CC=C6
  InChI: InChI=1S/C30H28F2N6O/c1-20-5-6-22(16-21(20)7-9-24-19-33-28-4-3-11-34-38(24)28)29(39)35-23-8-10-25-26(17-23)30(31,32)18-27(25)37-14-12-36(2)13-15-37/h3-6,8,10-11,16-17,19,27H,12-15,18H2,1-2H3,(H,35,39)
  InChIKey: BPLVEFPXYUJTQJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72725269
  TTD ID: D0KL5M

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.