Testing round 2 arylpyrrole series
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Sample IDimageExperiment URIChemSpiderIDNameAvailable amount rangeInChiother potential structureMol. WeightCommentmpt/deg C1H NMR13C NMR19F NMRLow Res MSHigh Res MSIR3D7 IC50 nMK1 IC50 nMHEK293/ % at 120 uMAccurate mass sent to GSK (mg)Accurate mass sent to BIO 21 (mg)Accurate mass sent to Avery (mg)
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PMY 12-5http://malaria.ourexperiment.org/uri/654-F, linkerless 123794 analogue30 mgInChI=1S/C24H23FN4O2/c1-15-14-21(16(2)28(15)19-12-10-18(25)11-13-19)23(30)26-22-17(3)27(4)29(24(22)31)20-8-6-5-7-9-20/h5-14H,1-4H3,(H,26,30)418.46brown gum1ESI 441 M+Na9.09.18.9
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PMY 27-2http://malaria.ourexperiment.org/uri/75https://www.chemspider.com/Chemical-Structure.49411.htmlBenzoyl amide side chain600 mgInChI=1S/C20H20N4O3/c1-14-18(20(27)24(23(14)2)16-11-7-4-8-12-16)22-17(25)13-21-19(26)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,21,26)(H,22,25)364.4white powder114.96.25.0
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PMY 31-5http://malaria.ourexperiment.org/uri/8eamide analogue of TCMDC-12381250 mgInChI=1S/C15H16FN3O2/c1-9-7-13(15(21)18-8-14(17)20)10(2)19(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,20)(H,18,21)289.3white powder193-195ESI 311 M+Na3.82.92.8
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PMY 34-1http://malaria.ourexperiment.org/uri/8famide analogue of TCMDC-123794140 mgInChI=1S/C26H26FN5O3/c1-16-14-22(17(2)31(16)20-12-10-19(27)11-13-20)25(34)28-15-23(33)29-24-18(3)30(4)32(26(24)35)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,28,34)(H,29,33)475.51yellow powder1ESI 498 M+Na4.75.26.5
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ZYH 3-1
http://malaria.ourexperiment.org/near_neighbours/1114/Synthesis_of_phenyliminothiazolidinonesubstituted_arylpyrrole_ZYH_31.html4-H, aryl near neighbour150 mgInChI=1S/C22H19N3OS/c1-15-13-17(16(2)25(15)19-11-7-4-8-12-19)14-20-21(26)24-22(27-20)23-18-9-5-3-6-10-18/h3-14H,1-2H3,(H,23,24,26)/b20-14-373.48yellow powder273 (decomposes?)1NAESI 374 M+H15.05.05.0
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ZYH 5-1
http://malaria.ourexperiment.org/near_neighbours/1136/Synthesis_of_phenyliminothiazolidinonesubstituted_arylpyrrole_ZYH_51.html4-Me, aryl near neighbour100 mgInChI=1S/C23H21N3OS/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(27)25-23(28-21)24-19-7-5-4-6-8-19/h4-14H,1-3H3,(H,24,25,27)/b21-14-or E/Z isomer387.51yellow powder279 (decomposes?)1NAESI 388 M+H15.05.05.0
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ZYH 6-1/6-2
http://malaria.ourexperiment.org/near_neighbours/1167/Synthesis_of_ptrifluoromethyl_arylpyrrole_based_nearneighbour_analogue__ZYH_61.html4-CF3, aryl near neighbour400 mgInChI=1S/C23H18F3N3OS/c1-14-12-16(15(2)29(14)19-10-8-17(9-11-19)23(24,25)26)13-20-21(30)28-22(31-20)27-18-6-4-3-5-7-18/h3-13H,1-2H3,(H,27,28,30)/b20-13-441.48yellow powder307 (decomposes?)1 (wet)ESI 442 M+H15.05.05.0
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ZYH 7-2
http://malaria.ourexperiment.org/near_neighbours/1326/Synthesis_of_35bistrifluoromethyl_arylpyrrole_based_near_neighbour_analogue_ZYH_72.html3,5-CF3, aryl near neighbour200 mgInChI=1S/C24H17F6N3OS/c1-13-8-15(9-20-21(34)32-22(35-20)31-18-6-4-3-5-7-18)14(2)33(13)19-11-16(23(25,26)27)10-17(12-19)24(28,29)30/h3-12H,1-2H3,(H,31,32,34)/b20-9-509.475yellow-brown powder255 (decomposes?)115.05.05.0
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ZYH 10-2 A
http://malaria.ourexperiment.org/near_neighbours/1260/Synthesis_of_acetonitrile_substituted_ptrifluoromethyl_near_neighbour_analogue_ZYH_101.htmlacetonitrile substituted near neighbour30 mgInChI=1S/C25H19F3N4OS/c1-16-14-18(17(2)32(16)21-10-8-19(9-11-21)25(26,27)28)15-22-23(33)31(13-12-29)24(34-22)30-20-6-4-3-5-7-20/h3-11,14-15H,13H2,1-2H3/b22-15-,30-24-or E/Z isomer480.504182-1831YESI 982 2M+Na15.05.05.0
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ZYH 10-2 Bsee abovehttp://malaria.ourexperiment.org/near_neighbours/1260/Synthesis_of_acetonitrile_substituted_ptrifluoromethyl_near_neighbour_analogue_ZYH_101.htmlacetonitrile substituted near neighbour10 mgsee aboveor E/Z isomer480.50472-741ESI 503 M+Na15.05.05.0
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ZYH 12-1/12-2
http://malaria.ourexperiment.org/near_neighbours/1464/Acetylation_of_paratrifluoromethyl_near_neighbour_analogue_ZYH_122.htmlacetylated near neighbour (p-trifluoromethyl arylpyrrole)100 mgInChI=1S/C25H20F3N3O2S/c1-15-13-18(16(2)30(15)21-11-9-19(10-12-21)25(26,27)28)14-22-23(33)31(17(3)32)24(34-22)29-20-7-5-4-6-8-20/h4-14H,1-3H3/b22-14+,29-24-or E/Z isomer483.505309-311 (turns brown ~230)1115.05.05.0
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ZYH 15-1
http://malaria.ourexperiment.org/near_neighbours/1435/Synthesis_of_benzocaine_arylpyrrole_based_near_neighbour_analogue_ZYH_151.htmlhttp://www.chemspider.com/Chemical-Structure.13013200.htmlbenzocaine near neighbour700 mgInChI=1S/C25H23N3O3S/c1-4-31-24(30)18-10-12-21(13-11-18)28-16(2)14-19(17(28)3)15-22-23(29)27-25(32-22)26-20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,26,27,29)/b22-15-or E/Z isomer445.532248 (decomposes?)11NAESI 913 2M+Na15.05.05.0
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ZYH 16-1
http://malaria.ourexperiment.org/near_neighbours/1477/Acetylation_of_unsubstituted_arylpyrrole_near_neighbour_analogue_ZYH_161.htmlacetylated near neighbour (unsubstituted arylpyrrole)50 mgInChI=1S/C24H21N3O2S/c1-16-14-19(17(2)26(16)21-12-8-5-9-13-21)15-22-23(29)27(18(3)28)24(30-22)25-20-10-6-4-7-11-20/h4-15H,1-3H3/b22-15-,25-24-or E/Z isomer415.507237-238 (turns brown ~210)11NA15.05.05.0
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ZYH 17-1
http://malaria.ourexperiment.org/near_neighbours/1480/Acetylation_of_paramethyl_arylpyrrole_near_neighbour_analogue_ZYH_171.htmlacetylated near neighbour (p-methyl arylpyrrole)50 mgInChI=1S/C25H23N3O2S/c1-16-10-12-22(13-11-16)27-17(2)14-20(18(27)3)15-23-24(30)28(19(4)29)25(31-23)26-21-8-6-5-7-9-21/h5-15H,1-4H3/b23-15-,26-25-or E/Z isomer429.533256-2581NA13.03.03.0
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ZYH 18-1
http://malaria.ourexperiment.org/near_neighbours/1491/Synthesis_of_aminopyridine_arylpyrrolebased_near_neighbour_ZYH_181.htmlaminopyridine near neighbour500 mgInChI=1S/C21H18N4OS/c1-14-12-16(15(2)25(14)19-10-6-7-11-22-19)13-18-20(26)24-21(27-18)23-17-8-4-3-5-9-17/h3-13H,1-2H3,(H,23,24,26)/b18-13-or E/Z isomer374.458276-2781NAESI 397 M+Na15.05.05.0
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ZYH 19-1
http://malaria.ourexperiment.org/near_neighbours/1494/Synthesis_of_near_neighbour_analogue_from_ptrifluoromethyl_arylpyrrole_and_diphenyl_thiazolidinone__ZYH_191.htmldiphenyl near neighbour500 mgInChI=1S/C29H22F3N3OS/c1-19-17-21(20(2)34(19)25-15-13-22(14-16-25)29(30,31)32)18-26-27(36)35(24-11-7-4-8-12-24)28(37-26)33-23-9-5-3-6-10-23/h3-18H,1-2H3/b26-18-,33-28-or E/Z isomer517.564226-227111ESI 540 M+Na15.05.05.0
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ZYH 22-3
http://malaria.ourexperiment.org/near_neighbours/1667/Synthesis_of_cyclopentane_substituted_near_neighbour_analogue_ZYH_223.htmlcyclopentane substituted near neighbour50 mgInChI=1S/C28H26F3N3OS/c1-18-16-20(19(2)33(18)24-14-12-21(13-15-24)28(29,30)31)17-25-26(35)34(23-10-6-7-11-23)27(36-25)32-22-8-4-3-5-9-22/h3-5,8-9,12-17,23H,6-7,10-11H2,1-2H3/b25-17-,32-27-or E/Z isomer509.58571-7211113.03.03.0
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ZYH 23-1
http://malaria.ourexperiment.org/near_neighbours/1725/Synthesis_of_phenyl_substituted_thiazolidinone_ZYH_231.htmlphenyl substituted thiazolidinone150 mgInChI=1S/C16H12N2OS/c19-15-14(11-12-7-3-1-4-8-12)20-16(18-15)17-13-9-5-2-6-10-13/h1-11H,(H,17,18,19)/b14-11+or E/Z isomer280.344260-2611ESI 303 M+Na; 583 2M+Na15.05.05.0
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