0LI

3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide

Created:2009-08-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count70
Aromatic Bond Count22
2D diagram of 0LI

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Chemical Component Summary

Name3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide
SynonymsPonatinib
Systematic Name (OpenEye OEToolkits)3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
FormulaC29 H27 F3 N6 O
Molecular Weight532.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
SMILESCACTVS3.370CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
Canonical SMILESCACTVS3.370 CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
InChIInChI1.03 InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKeyInChI1.03 PHXJVRSECIGDHY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB08901 
NamePonatinib
Groups
  • investigational
  • approved
DescriptionPonatinib is a novel Bcr-Abl tyrosine kinase inhibitor that is especially effective against the T315I mutation for the treatment of chronic myeloid leukemia. FDA approved on December 14, 2012.
Synonyms
  • Ponatinibum
  • Ponatinib hydrochloride
  • Ponatinib
Brand NamesIclusig
IndicationPonatinib is indicated for the treatment of adult patients with chronic phase, accelerated phase, or blast phase chronic myeloid leukemia (CML) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy or Philadelphia chromosome positive acute lymphoblastic leukemia (Ph+ALL) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy.
Categories
  • Antineoplastic Agents
  • Antineoplastic and Immunomodulating Agents
  • Bcr-Abl Tyrosine Kinase Inhibitors
  • BCRP/ABCG2 Inhibitors
  • BCRP/ABCG2 Substrates
ATC-CodeL01EA05
CAS number943319-70-8

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Tyrosine-protein kinase ABL1MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNS...unknowninhibitor
Breakpoint cluster region proteinMVDPVGFAEAWKAQFPDSEPPRMELRSVGDIEQELERCKASIRRLEQEVN...unknowninhibitor
Mast/stem cell growth factor receptor KitMRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRV...unknowninhibitor
Proto-oncogene tyrosine-protein kinase receptor RetMAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPL...unknowninhibitor
Angiopoietin-1 receptorMDSLASLVLCGVSLLLSGTVEGAMDLILINSLPLVSDAETSLTCIASGWR...unknowninhibitor
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL1171837
PubChem 24826799
ChEMBL CHEMBL1171837
ChEBI CHEBI:78543