Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor
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.; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D3MD00039G

data_7246638
_publ_section_title
;
 Identification of ARUK2002821 as an isoform-selective PI5P4K\a inhibitor
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00039G
_journal_year                    2023
_chemical_formula_moiety         'C17 H18 F3 N6 O2 +, Cl -'
_chemical_formula_sum            'C17 H18 Cl F3 N6 O2'
_chemical_formula_weight         430.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-20 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6397(2)
_cell_length_b                   10.0511(3)
_cell_length_c                   28.1099(9)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.83
_cell_measurement_theta_min      3.15
_cell_volume                     1871.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.847
_diffrn_reflns_theta_max         66.847
_diffrn_reflns_theta_min         3.151
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2845
_reflns_number_total             3304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3md00039g2.cif
_cod_data_source_block           AB_B2_0001
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246638
_cambridge_user_name             'Helen Boffey'
_cambridge_user_crsid            hkb32
_cambridge_supervisor_name       'Steve Andrews'
_cambridge_supervisor_crsid      spa26
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ARUK2000020-001
_cambridge_data_id               AB_B2_0001
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              31479