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Information card for entry 1561376
Preview
| Coordinates | 1561376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 7 |
|---|---|
| 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 |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561376.cif |
| 263457 | 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.