Information card for entry 7246638

Structure parameters

• Formula: C17 H18 Cl F3 N6 O2
• Calculated formula: C17 H18 Cl F3 N6 O2
• SMILES: [Cl-].FC(F)(F)c1cc(NC(=O)c2c[nH+]c(nc2N)N2C(=O)NC(C2)(C)C)ccc1
• Title of publication: Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor
• Authors of publication: Willems, Henriëtte M. G.; Edwards, Simon; Boffey, Helen K.; Chawner, Stephen J.; Green, Christopher; Romero, Tamara; Winpenny, David; Skidmore, John; Clarke, Jonathan H.; Andrews, Stephen P.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2023
• a: 6.6397 ± 0.0002 Å
• b: 10.0511 ± 0.0003 Å
• c: 28.1099 ± 0.0009 Å
• α: 90°
• β: 93.84 ± 0.002°
• γ: 90°
• Cell volume: 1871.74 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No