Mubritinib

The Mubritinib, with the CAS registry number of 366017-09-6, is also known as 1-(4-(4-((2-((1E)-2-(4-(Trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-1H-1,2,3-triazole. This chemical's molecular formula is C₂₅H₂₃F₃N₄O₂ and molecular weight is 468.47. What's more, its IUPAC name is 4-[[4-[4-(Triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole. This chemical's classification codes are Antineoplastic agents; Epidermal-growth-factor (EGF) receptor inhibitors; Treatment of cancer. Mubritinib is a protein kinase inhibitor which was under development by Takeda for the treatment of cancer. It completed phase I clinical trials but appears to have been discontinued, as no new information on the drug has surfaced since December 2008.

Physical properties about the Mubritinib are: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.91; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 18172.52; (6)ACD/BCF (pH 7.4): 18173.4; (7)ACD/KOC (pH 5.5): 38946.67; (8)ACD/KOC (pH 7.4): 38948.55; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 65.97Ų; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 123.61 cm³; (15)Molar Volume: 372.5 cm³; (16)Surface Tension: 41.8 dyne/cm; (17)Density: 1.25 g/cm³; (18)Flash Point: 329.3 °C; (19)Enthalpy of Vaporization: 92.01 kJ/mol; (20)Boiling Point: 620.9 °C at 760 mmHg; (21)Vapour Pressure: 2.43E-15 mmHg at 25 °C.

Preparation:

You can still convert the following datas into molecular structure:
(1) SMILES:FC(F)(F)c1ccc(cc1)\C=C\c2nc(co2)COc3ccc(cc3)CCCCn4nncc4
(2) InChI:InChI=1/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
(3) InChIKey:ZTFBIUXIQYRUNT-MDWZMJQEBP