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
  Topological Polar Surface Area (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.
• [2] A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
• [3] 2007 FDA drug approvals: a year of flux. Nat Rev Drug Discov. 2008 Feb;7(2):107-9.
• [4] Danusertib, an aurora kinase inhibitor.Expert Opin Investig Drugs.2012 Mar;21(3):383-93.
• [5] ABL001, a Potent Allosteric Inhibitor of BCR-ABL, Prevents Emergence of Resistant Disease When Administered in Combination with Nilotinib in an in Vivo Murine Model of Chronic Myeloid Leukemia, NorthBuilding, 2014, 120-125.
• [6] Asciminib in Chronic Myeloid Leukemia after ABL Kinase Inhibitor Failure. N Engl J Med. 2019 Dec 12;381(24):2315-2326.
• [7] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [8] Design, synthesis and preclinical evaluation of NRC-AN-019. Int J Oncol. 2013 Jan;42(1):168-78.
• [9] Preclinical development of HQP1351, a multikinase inhibitor targeting a broad spectrum of mutant KIT kinases, for the treatment of imatinib-resistant gastrointestinal stromal tumors. Cell Biosci. 2019 Oct 26;9:88.
• [10] NPB001-05 inhibits Bcr-Abl kinase leading to apoptosis of imatinib-resistant cells. Front Biosci (Elite Ed). 2011 Jun 1;3:1273-88.