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OpenSourceMalaria:Triazolopyrazine (TP) Series: Difference between revisions
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OpenSourceMalaria:Triazolopyrazine (TP) Series (view source)
Revision as of 18:03, 29 January 2017
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'''Molecules and How to Visualize Them''' | '''Molecules and How to Visualize Them''' | ||
[http://www.openmolecules.org/datawarrior/download.html] (general purpose open-source chemoinformatics software) <br> | |||
[http://tinyurl.com/OSM-Compounds Google Sheet of all OSM Compounds] (Can filter Series 4).<br> | [http://tinyurl.com/OSM-Compounds Google Sheet of all OSM Compounds] (Can filter Series 4).<br> | ||
[http://tinyurl.com/OSM-Assays Sister sheet that explains column headings (i.e. assays used)].<br> | [http://tinyurl.com/OSM-Assays Sister sheet that explains column headings (i.e. assays used)].<br> | ||
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The '''Heterooxazole''' (unexplored amide isostere in side chain): [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/358 General discussion of the idea], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/407 Proposed synthesis], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/462 start of the synthesis], [http://malaria.ourexperiment.org/synthesis_of_hetero ELN] | The '''Heterooxazole''' (unexplored amide isostere in side chain): [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/358 General discussion of the idea], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/407 Proposed synthesis], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/462 start of the synthesis], [http://malaria.ourexperiment.org/synthesis_of_hetero ELN] | ||
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(C4=CN=C(C5=CC=CC=C5)O4)N32 | FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(C4=CN=C(C5=CC=CC=C5)O4)N32 (free acid) | ||
InChI=1S/C21H13F2N5O2/c22-21(23)29-15-8-6-13(7-9-15)19-27-26-18-12-24-10-16(28(18)19)17-11-25-20(30-17)14-4-2-1-3-5-14/h1-12,21H | InChI=1S/C21H13F2N5O2/c22-21(23)29-15-8-6-13(7-9-15)19-27-26-18-12-24-10-16(28(18)19)17-11-25-20(30-17)14-4-2-1-3-5-14/h1-12,21H | ||
FBTBZFMQUBZDSN-UHFFFAOYSA-N | FBTBZFMQUBZDSN-UHFFFAOYSA-N | ||
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KNVACGGMAGPRRW-UHFFFAOYSA-N | KNVACGGMAGPRRW-UHFFFAOYSA-N | ||
The '''Internal Alkene''' (synthetically related to alkyne and alkyl compounds; [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/457 discussion of rationale of all three]; | The '''Internal Alkene/Reduced Alkyl''' (synthetically related to alkyne and alkyl compounds; [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/457 discussion of rationale of all three]; The SMILES string is only for the ''cis'' isomer: [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/403 Discussed], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/431 starting synthesis], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/454 Discussion of NMR spectrum of intermediate], [http://malaria.ourexperiment.org/reduced_alkyl ELN] | ||
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(/C=C\C4=CC=CC=C4)N32 | FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(/C=C\C4=CC=CC=C4)N32 | ||
InChI=1S/C20H14F2N4O/c21-20(22)27-17-10-7-15(8-11-17)19-25-24-18-13-23-12-16(26(18)19)9-6-14-4-2-1-3-5-14/h1-13,20H/b9-6- | InChI=1S/C20H14F2N4O/c21-20(22)27-17-10-7-15(8-11-17)19-25-24-18-13-23-12-16(26(18)19)9-6-14-4-2-1-3-5-14/h1-13,20H/b9-6- | ||
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NYRGMZUFRGWPBF-UHFFFAOYSA-N | NYRGMZUFRGWPBF-UHFFFAOYSA-N | ||
The '''Nemesis''' (deplanarisation of | The '''Nemesis''' (deplanarisation of right-hand-side): [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/409 Haverford College synthetic plan], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/430 Start of first Haverford synthesis], [http://malaria.ourexperiment.org/hcnemesis16 ELN], [https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/466 Second phase of synthesis with same ELN]. | ||
OC(C1=CC=CC=C1)COC2=CN=CC3=NN=C(C4CNCCC4)N32 | OC(C1=CC=CC=C1)COC2=CN=CC3=NN=C(C4CNCCC4)N32 | ||
InChI=1S/C18H21N5O2/c24-15(13-5-2-1-3-6-13)12-25-17-11-20-10-16-21-22-18(23(16)17)14-7-4-8-19-9-14/h1-3,5-6,10-11,14-15,19,24H,4,7-9,12H2 | InChI=1S/C18H21N5O2/c24-15(13-5-2-1-3-6-13)12-25-17-11-20-10-16-21-22-18(23(16)17)14-7-4-8-19-9-14/h1-3,5-6,10-11,14-15,19,24H,4,7-9,12H2 | ||
