Details of the Drug

General Information of Drug (ID: DMCEST4)

• Drug Name: PMID25656651-Compound-29a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 556.7
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C29H32N8O2S
  IUPAC Name: 4-(cyclopropylamino)-N-[5-[[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]carbamoyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
  Canonical SMILES: CCN1CCN(CC1)C2=NC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CSC5=C4N=CN=C5NC6CC6
  InChI: InChI=1S/C29H32N8O2S/c1-3-36-10-12-37(13-11-36)24-9-8-21(15-30-24)34-28(38)19-5-4-18(2)23(14-19)35-29(39)22-16-40-26-25(22)31-17-32-27(26)33-20-6-7-20/h4-5,8-9,14-17,20H,3,6-7,10-13H2,1-2H3,(H,34,38)(H,35,39)(H,31,32,33)
  InChIKey: VVZVKYOPIITGGL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 53345642
  TTD ID: D0JR7X

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.