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Information card for entry 1561377
Preview
| Coordinates | 1561377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| 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. |
1561377.cif |
| 263458 | 2021-03-31 | cif/ Adding structures of 1561377 via cif-deposit CGI script. |
1561377.cif |
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Users of the data should acknowledge the original authors of the
structural data.