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Information card for entry 1561376
Preview
Coordinates | 1561376.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound 7 |
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Chemical name | Compound 7 |
Formula | C23 H27 F2 N5 O2 |
Calculated formula | C23 H27 F2 N5 O2 |
SMILES | c1(c(c2c(=O)n(cnc2cc1)C)F)Nc1cc(c(cc1C)F)NC(=O)NCCC(C)(C)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 | 36.459 ± 0.004 Å |
b | 8.6753 ± 0.0008 Å |
c | 13.8617 ± 0.001 Å |
α | 90° |
β | 98.333 ± 0.007° |
γ | 90° |
Cell volume | 4338.1 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1733 |
Residual factor for significantly intense reflections | 0.1629 |
Weighted residual factors for significantly intense reflections | 0.3854 |
Weighted residual factors for all reflections included in the refinement | 0.3938 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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263457 (current) | 2021-03-31 | cif/ Adding structures of 1561376 via cif-deposit CGI script. |
1561376.cif |
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Users of the data should acknowledge the original authors of the
structural data.