Discovery of novel picolinamide-based derivatives as novel VEGFR-2 kinase inhibitors: synthesis, <i>in vitro</i> biological evaluation and molecular docking.
Sun, Wuji; Fang, Shubiao; Yan, Hong; MedChemComm 9 (2018) 1054–1058; doi:10.1039/c8md00057c

data_7121719
_publ_section_title
;
 Discovery of novel picolinamide-based derivatives as novel VEGFR-2 kinase
 inhibitors: synthesis, <i>in vitro</i> biological evaluation and
 molecular docking.
;
_journal_issue                   6
_journal_name_full               MedChemComm
_journal_page_first              1054
_journal_page_last               1058
_journal_paper_doi               10.1039/c8md00057c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C20 H17 N3 O2'
_chemical_formula_sum            'C20 H17 N3 O2'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2017-12-04 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
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_computing_data_collection
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CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
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CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
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_diffrn_ambient_temperature      113
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;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9652
              2theta: -15.0904
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9652
              2theta: -15.0904
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9652
              2theta: -15.0904
;
_diffrn_measurement_device
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AFC10: Fixed Chi 2 circle
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_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
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_diffrn_source                   'Rotating Anode'
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3135
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121719--7121720.cif.
;
_cod_database_code               7121719
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              60225
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'