Details of the Drug

General Information of Drug (ID: DMEZDQ4)

• Drug Name: Alkynyl-heteroaromatic ring compound 1
• Synonyms: PMID25656651-Compound-39
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 543.6
  Topological Polar Surface Area (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H28F3N5O
  IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-quinazolin-5-ylethynyl)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=C5C=NC=NC5=CC=C4
  InChI: InChI=1S/C31H28F3N5O/c1-21-6-7-24(16-23(21)9-8-22-4-3-5-29-27(22)18-35-20-36-29)30(40)37-26-11-10-25(28(17-26)31(32,33)34)19-39-14-12-38(2)13-15-39/h3-7,10-11,16-18,20H,12-15,19H2,1-2H3,(H,37,40)
  InChIKey: KLHNJZVWTSMTCC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 73504220
  TTD ID: D0C2YI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I)	TTIV39N	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.