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_7246639
_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         'C19 H15 Cl2 N5 O'
_chemical_formula_sum            'C19 H15 Cl2 N5 O'
_chemical_formula_weight         400.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 101.2056(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3629(3)
_cell_length_b                   7.1919(2)
_cell_length_c                   22.2901(6)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.32
_cell_measurement_theta_min      3.97
_cell_volume                     1786.84(8)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.316
_diffrn_reflns_theta_min         3.966
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0360P)^2^+0.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3037
_reflns_number_total             3416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3md00039g2.cif
_cod_data_source_block           AB_B1_0015
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246639
_cambridge_user_name             'Simon Edwards'
_cambridge_user_crsid            sde30
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid 'Andrew Bond'
_cambridge_sample_id             ARUK2001750-002
_cambridge_data_id               AB_B1_0015
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              24091