Ponatinib

Description: Ponatinib / AP24534 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.

• Catalog: OFC943319708
• CAS: 943319-70-8
• Category: Fluorinated APIs
• Synonyms: AP24534
• Purity: >98%

• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• 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)
• InChI Key: PHXJVRSECIGDHY-UHFFFAOYSA-N
• Isomeric 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
• EC Number: 851-222-7

• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.56
• Appearance: White to off-white solid powder

• XLogP3-AA: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 532.21984399 g/mol
• Monoisotopic Mass: 532.21984399 g/mol
• Topological Polar Surface Area: 65.8Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 910