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Ponatinib

CAT: 1568-C07841-05Size: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C07841-05Size:1 g
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CAS Number
943319-70-8
Synonyms
AP24534
SKU
C07841-10mg
Target
Bcr-Abl
Applications
Protein Tyrosine Kinase
Smiles
CC1=C (C=C (C=C1) C (=O) NC2=CC (=C (C=C2) CN3CCN (CC3) C) C (F) (F) F) C#CC4=CN=C5N4N=CC=C5
Molecular Formula
C29H27F3N6O
Additionnal Information
Ponatinib is a novel, potent multi-target inhibitor of Abl, PDGFRα, VEGFR2, FGFR1 and Src with IC50 of 0.37 nM, 1.1 nM, 1.5 nM, 2.2 nM and 5.4 nM in cell-free assays, respectively. Ponatinib (AP24534) inhibits autophagy.
Storage Conditions
2 years -80 in solvent

Chemical Information

Ponatinib

Ponatinib is a benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABLT315I. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a member of benzamides, a N-methylpiperazine, an imidazopyridazine, an acetylenic compound and a member of (trifluoromethyl)benzenes. It is a conjugate base of a ponatinib(1+).

CAS Number943319-70-8
PubChem CID24826799
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
Molecular FormulaC29H27F3N6O
Molecular Weight532.6
XLogP4.1
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity910
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
InChI
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)
InChIKey
PHXJVRSECIGDHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ponatinib
CAS: 943319-70-8
CID: 24826799
Formula: C29H27F3N6O
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass532.21984399
Monoisotopic Mass532.21984399
Topological Polar Surface Area65.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
202320Ponatinib
T2372L-01Ponatinib Hydrochloride
462815-01Ponatinib Glucuronide

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