Information card for entry 1561377

Structure parameters

• Common name: Compound 6
• Chemical name: Compound 6
• Formula: C23 H28 F N5 O2
• Calculated formula: C23 H28 F N5 O2
• SMILES: c1(cc2c(=O)n(cnc2cc1)C)Nc1c(cc(c(c1)NC(=O)NCCC(C)(C)C)F)C
• Title of publication: Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
• Authors of publication: Huestis, Malcolm P.; Dela Cruz, Darlene; DiPasquale, Antonio G.; Durk, Matthew R.; Eigenbrot, Charles; Gibbons, Paul; Gobbi, Alberto; Hunsaker, Thomas L.; La, Hank; Leung, Dennis H.; Liu, Wendy; Malek, Shiva; Merchant, Mark; Moffat, John G.; Muli, Christine S.; Orr, Christine J.; Parr, Brendan T.; Shanahan, Frances; Sneeringer, Christopher J.; Wang, Weiru; Yen, Ivana; Yin, Jianping; Siu, Michael; Rudolph, Joachim
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• a: 9.8391 ± 0.0005 Å
• b: 11.1859 ± 0.0006 Å
• c: 11.8823 ± 0.0007 Å
• α: 72.632 ± 0.003°
• β: 89.776 ± 0.004°
• γ: 64.843 ± 0.003°
• Cell volume: 1118.23 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No