Details of the Drug

General Information of Drug (ID: DM5ECH2)

• Drug Name: PMID25656651-Compound-11a

Indication

Disease Entry	ICD 11	Status	REF
Chronic myeloid leukaemia	2A20	Patented	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 547.1
  Topological Polar Surface Area (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C24H31ClN8O3S
  IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
  Canonical SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCNCCCCCC(=O)NO)C
  InChI: InChI=1S/C24H31ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13-14,26,36H,3-5,9-12H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31)
  InChIKey: FVPJJDVBEPNQCD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24756907
  TTD ID: D0Y4EU

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.