Comments (32)
Agreed @drc007 - I suspect they're wise to aliphatic vs aromatic differences.
So @maratsydney @edwintse - which of the compounds in Marat's search above have primary amines (or at least hit all 3 criteria) that we actually have samples for? Needn't be them all, but if we have such things, let's send them to CO-ADD by the deadline. We would separately send the same compounds to Paul for assaying. I'll clarify how much is needed.
from osm_to_do_list.
@mattodd I did a couple of substructure queries, there is a single primary aliphatic amine:
EPL-BS0116
237 secondary aliphatic amines are in the library however:
Name,COMPOUND_ID
EPL-BS1077,SCYX0001724340
EPL-BS1078,SCYX0001724341
EPL-BS1070,SCYX0001720696
EPL-BS1057,SCYX0001715609
EPL-BS1056,SCYX0001715608
EPL-BS1021,SCYX0001695341
EPL-BS1021,SCYX0001695341
EPL-BS1047,SCYX0001713295
EPL-BS1032,SCYX0001703787
EPL-BS1031,SCYX0001703786
EPL-BS1033,SCYX0001703788
EPL-BS1030,SCYX0001703785
EPL-BS1037,SCYX0001703789
EPL-BS1027,SCYX0001697554
EPL-BS1021,SCYX0001695341
EPL-BS1021,SCYX0001695341
EPL-BS1020,SCYX0001695339
EPL-BS1015,SCYX0001695340
EPL-BS1016,SCYX0001695342
EPL-BS0995,SCYX0001677865
EPL-BS0995,SCYX0001677865
EPL-BS994,SCYX0001677864
EPL-BS0995,SCYX0001677865
EPL-BS0995,SCYX0001677865
EPL-BS0996,SCYX0001677866
EPL-BS1011,SCYX0001684753
EPL-BS1012,SCYX0001684754
EPL-BS0935,SCYX0001614386
EPL-BS0935,SCYX0001614386
EPL-BS0989,SCYX0001676784
EPL-BS0990,SCYX0001676785
EPL-BS0983,SCYX0001676778
EPL-BS0984,SCYX0001676779
EPL-BS0970,SCYX0001639419
EPL-BS0952,SCYX0001625112
EPL-BS0950,SCYX0001625110
EPL-BS0951,SCYX0001625111
EPL-BS0949,SCYX0001625109
EPL-BS0948,SCYX0001625108
EPL-BS0857,SCYX0001599460
EPL-BS0857,SCYX0001599460
EPL-BS0943,SCYX0001625115
EPL-BS0942,SCYX0001625114
EPL-BS0947,SCYX0001625118
EPL-BS0946,SCYX0001625117
EPL-BS0941,SCYX0001625113
EPL-BS0944,SCYX0001625116
EPL-BS0940,SCYX0001614389
EPL-BS0939,SCYX0001614388
EPL-BS0934,SCYX0001614385
EPL-BS0931,SCYX0001614384
EPL-BS0935,SCYX0001614386
EPL-BS0935,SCYX0001614386
EPL-BS0938,SCYX0001614387
EPL-BS0923,SCYX0001610442
EPL-BS0922,SCYX0001610441
EPL-BS0924,SCYX0001610443
EPL-BS0928,SCYX0001613516
EPL-BS0862,SCYX0001602411
EPL-BS0861,SCYX0001599461
EPL-BS0857,SCYX0001599460
EPL-BS0857,SCYX0001599460
EPL-BS0856,SCYX0001599459
EPL-BS0855,SCYX0001599458
EPL-BS0871,SCYX0001602513
EPL-BS0840,SCYX0001596473
EPL-BS0808,SCYX0001576379
EPL-BS0808,SCYX0001576379
EPL-BS0882,SCYX0001607269
EPL-BS0881,SCYX0001607268
EPL-BS0880,SCYX0001607267
EPL-BS0878,SCYX0001607266
EPL-BS0822,SCYX0001578294
EPL-BS0832,SCYX0001596466
EPL-BS0831,SCYX0001596465
EPL-BS0830,SCYX0001596464
EPL-BS0823,SCYX0001578295
EPL-BS0821,SCYX0001578293
EPL-BS0816,SCYX0001576386
EPL-BS0813,SCYX0001576384
EPL-BS0812,SCYX0001576383
EPL-BS0809,SCYX0001576380
EPL-BS0810,SCYX0001576381
EPL-BS0808,SCYX0001576379
EPL-BS0808,SCYX0001576379
EPL-BS0799,SCYX0001574846
EPL-BS0798,SCYX0001574845
EPL-BS0797,SCYX0001574844
EPL-BS0796,SCYX0001574843
EPL-BS0793,SCYX0001574839
EPL-BS0702,SCYX0001499523
EPL-BS0702,SCYX0001499523
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0788,SCYX0001564274
EPL-BS0783,SCYX0001564269
EPL-BS0790,SCYX0001564276
EPL-BS0789,SCYX0001564275
EPL-BS0787,SCYX0001564273
EPL-BS0784,SCYX0001564270
EPL-BS0786,SCYX0001564272
EPL-BS0785,SCYX0001564271
EPL-BS0773,SCYX0001562763
EPL-BS0761,SCYX0001555054
EPL-BS0760,SCYX0001555052
EPL-BS0775,SCYX0001562765
EPL-BS0774,SCYX0001562764
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0746,SCYX0001551241
EPL-BS0722,SCYX0001538109
EPL-BS0726,SCYX0001536085
EPL-BS0723,SCYX0001538110
EPL-BS0721,SCYX0001538108
EPL-BS0720,SCYX0001538107
EPL-BS0719,SCYX0001538106
EPL-BS0711,SCYX0001538102
EPL-BS0712,SCYX0001538103
EPL-BS0710,SCYX0001538101
EPL-BS0702,SCYX0001499523
EPL-BS0702,SCYX0001499523
EPL-BS0668,SCYX0001492867
EPL-BS0669,SCYX0001492868
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0667,SCYX0001492866
EPL-BS0555,SCYX0001460907
EPL-BS0555,SCYX0001460907
EPL-BS0576,SCYX0001465504
EPL-BS0633,SCYX0001489889
EPL-BS0635,SCYX0001489891
EPL-BS0634,SCYX0001489890
EPL-BS0631,SCYX0001489887
EPL-BS0625,SCYX0001468000
EPL-BS0626,SCYX0001468001
EPL-BS0617,SCYX0001467770
EPL-BS0616,SCYX0001467769
EPL-BS0610,SCYX0001465513
EPL-BS0599,SCYX0001465507
EPL-BS0598,SCYX0001465506
EPL-BS0597,SCYX0001465505
EPL-BS0596,SCYX0001465504
EPL-BS0576,SCYX0001464843
EPL-BS0563,SCYX0001462992
EPL-BS0567,SCYX0001462996
EPL-BS0574,SCYX0001454121
EPL-BS0560,SCYX0001462989
EPL-BS0559,SCYX0001462988
EPL-BS0562,SCYX0001462991
EPL-BS0561,SCYX0001462990
EPL-BS0556,SCYX0001460908
EPL-BS0555,SCYX0001460907
EPL-BS0555,SCYX0001460907
EPL-BS0554,SCYX0001460906
EPL-BS0523,SCYX0001454263
EPL-BS0526,SCYX0001454266
EPL-BS0525,SCYX0001454265
EPL-BS0524,SCYX0001454264
EPL-BS0522,SCYX0001454262
EPL-BS0515,SCYX0001454116
EPL-BS0509,SCYX0001454121
EPL-BS0508,SCYX0001454114
EPL-BS0506,SCYX0001449910
EPL-BS0487,SCYX0001449872
EPL-BS0484,SCYX0001449869
EPL-BS0483,SCYX0001449868
EPL-BS0486,SCYX0001449871
EPL-BS0485,SCYX0001449870
EPL-BS0480,SCYX0001449770
EPL-BS0479,SCYX0001449769
EPL-BS0478,SCYX0001449768
EPL-BS0477,SCYX0001449767
EPL-BS0476,SCYX0001449766
EPL-BS0471,SCYX0001449761
EPL-BS0462,SCYX0001449752
EPL-BS0460,SCYX0001449750
EPL-BS0459,SCYX0001449749
EPL-BS0458,SCYX0001449748
EPL-BS0461,SCYX0001449751
EPL-BS0457,SCYX0001449747
EPL-BS0456,SCYX0001449746
EPL-BS0455,SCYX0001449745
EPL-BS0453,SCYX0001449743
EPL-BS0452,SCYX0001435851
EPL-BS0449,SCYX0001435848
EPL-BS0454,SCYX0001449744
EPL-BS0446,SCYX0001435845
EPL-BS0445,SCYX0001435844
EPL-BS0444,SCYX0001435843
EPL-BS0443,SCYX0001435842
EPL-BS0435,SCYX0001435834
EPL-BS0437,SCYX0001435836
EPL-BS0434,SCYX0001435833
EPL-BS0427,SCYX0001435826
EPL-BS0426,SCYX0001435825
EPL-BS0425,SCYX0001435824
EPL-BS0424,SCYX0001435823
EPL-BS0423,SCYX0001435822
EPL-BS0415,SCYX0001435772
EPL-BS0414,SCYX0001435771
EPL-BS0413,SCYX0001435770
EPL-BS0412,SCYX0001435769
EPL-BS0354,SCYX0001434927
EPL-BS352,SCYX0001434925
EPL-BS333,SCYX0001433766
EPL-BS0330,SCYX0001433767
EPL-BS0329,SCYX0001433766
EPL-BS0335,SCYX0001423057
EPL-BS0334,SCYX0001423056
EPL-BS0321,SCYX0001423071
EPL-BS0320,SCYX0001423070
EPL-BS0307,SCYX0001423057
EPL-BS0306,SCYX0001423056
EPL-BS0305,SCYX0001423055
EPL-BS0301,SCYX0001423051
EPL-BS0303,SCYX0001423053
EPL-BS0302,SCYX0001423052
EPL-BS0300,SCYX0001423050
EPL-BS0297,SCYX0001423047
EPL-BS0296,SCYX0001423046
EPL-BS0299,SCYX0001423049
EPL-BS0298,SCYX0001423048
EPL-BS0291,SCYX0001418012
EPL-BS0278,SCYX0001402166
EPL-BS0274,SCYX0001392073
EPL-BS0263,SCYX0001388394
EPL-BS0232,SCYX0001342991
EPL-BS 230,SCYX0001342989
EPL-BS0223,SCYX0001340247
EPL-BS0196,SCYX0001335911
EPL-BS0187,SCYX0001332843
EPL-BS0184,SCYX0001330090
EPL-BS0164,SCYX0001325586
EPL-BS0098,SCYX0001268517
EPL-BS0106,SCYX0001278549
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I played with it for a while and managed to submit as a batch all Series 4 compounds, but for some reason it made 5 copies of each entry (pdf and csv reports can be found here.
In short most of the compounds hit 2 out of 3 criteria (low flexibility and low globularity). Third criteria require to have primary amino group, and we have relatively few compounds that will meet all three criteria, I guess it would be logical to send them for assay. Minor problem that I notice, as per picture above posted by @MFernflower, this software doesn't recognize amino group directly attached to aryl(See structures attached below). I am not sure if it's meant to be this way or it is just some problems of software interpretation (didn't find anything specific about the placement of amino group apart from statement that it should be sterically accessible) .
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I suspect that a basic amine is required that will be positively charged at physiological pH. An amino group attached to an aromatic ring is an aniline, and is non-basic. It would not be charged at physiological pH. Reading the paper this does appear to be a key requirement.
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My bad, completely missed that point that it should be charged and aniline type of amino group is way less basic. Unfortunately, we have only few aliphatic primary amines in our library as OSM-538 shown below (my guess it is located now in London with @edwintse ) and they fail to comply flexibility criteria.
So even though aniline type amines predict to work not as good against gram-negative bacteria it is still worth to test it at CO-ADD facility since they perform range of assays. Below list of compounds that I will be sending for evaluation tomorrow, if you have any other suggestions about which samples should be sent let me know.
Compounds to send to CO-AAD.zip
Internal ID | SMILES | InChI | CnChI Key |
---|---|---|---|
MK113-1a | C12=NN=C(C3=CC=CC=C3)N1C(OCCC4=CC=CC=C4)=CN=C2 | "InChI=1S/C19H16N4O/c1-3-7-15(8-4-1)11-12-24-18-14-20-13-17-21-22-19(23(17)18)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2" | YRTHPBSIEMFKFB-UHFFFAOYSA-N |
MK126-1b | COC(C=C1)=CC=C1C2=NN=C3C(OCCC4=CC=CC=C4)=NC=CN32 | "InChI=1S/C20H18N4O2/c1-25-17-9-7-16(8-10-17)18-22-23-19-20(21-12-13-24(18)19)26-14-11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3" | KNDAUWHMGBUKCB-UHFFFAOYSA-N |
MK114-1a | COC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32 | "InChI=1S/C20H18N4O2/c1-25-17-9-7-16(8-10-17)20-23-22-18-13-21-14-19(24(18)20)26-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3" | FOEYJDQRLPZFOG-UHFFFAOYSA-N |
MK121-1b | COC(C=C1)=CC=C1C2=NN=C3C(SCCC4=CC=CC=C4)=NC=CN32 | "InChI=1S/C20H18N4OS/c1-25-17-9-7-16(8-10-17)18-22-23-19-20(21-12-13-24(18)19)26-14-11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3" | GEUZYLOQEWPPTC-UHFFFAOYSA-N |
MK127-1a | COC(C=C1)=CC=C1C2=NN=C3C=NC=C(SCCC4=CC=CC=C4)N32 | "InChI=1S/C20H18N4OS/c1-25-17-9-7-16(8-10-17)20-23-22-18-13-21-14-19(24(18)20)26-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3" | XKLPATLXLSUHOI-UHFFFAOYSA-N |
MK096-1 | C12=NN=CN1C(OCCC3=CC=CC=C3)=CN=C2 | "InChI=1S/C13H12N4O/c1-2-4-11(5-3-1)6-9-18-13-12-16-15-10-17(12)8-7-14-13/h1-5,7-8,10H,6,9H2" | OVMOYCYDOGFLPO-UHFFFAOYSA-N |
MK086-1 | C12=NN=CN1C(SCCC3=CC=CC=C3)=CN=C2 | "InChI=1S/C13H12N4S/c1-2-4-11(5-3-1)6-7-18-13-9-14-8-12-16-15-10-17(12)13/h1-5,8-10H,6-7H2" | SFKFITTZRQEVSE-UHFFFAOYSA-N |
MK105-2 | C1(NCCC2=CC=CC=C2)=NC=CN3C1=NN=C3 | "InChI=1S/C13H13N5/c1-2-4-11(5-3-1)6-7-14-12-13-17-16-10-18(13)9-8-15-12/h1-5,8-10H,6-7H2,(H,14,15)" | ZKSCHIOOMCSXEE-UHFFFAOYSA-N |
MK006-3 | C12=NN=CN1C(OCCC3=CC=CC=C3)=CN=C2 | "InChI=1S/C13H12N4O/c1-2-4-11(5-3-1)6-7-18-13-9-14-8-12-16-15-10-17(12)13/h1-5,8-10H,6-7H2" | VFFDMAJXCFVHJC-UHFFFAOYSA-N |
MK035-1 | FC1=CC(CCOC2=CN=CC3=NN=C(C4=CC=C5C(NC=C5)=C4)N32)=CC=C1F | "InChI=1S/C21H15F2N5O/c22-16-4-1-13(9-17(16)23)6-8-29-20-12-24-11-19-26-27-21(28(19)20)15-3-2-14-5-7-25-18(14)10-15/h1-5,7,9-12,25H,6,8H2" | VHFREJHLTSVZGA-UHFFFAOYSA-N |
MK065-1 | FC1=CC(CCOC2=CN=CC3=NN=C(C4=CC=C(Cl)C(N)=C4)N32)=CC=C1F | "InChI=1S/C19H14ClF2N5O/c20-13-3-2-12(8-16(13)23)19-26-25-17-9-24-10-18(27(17)19)28-6-5-11-1-4-14(21)15(22)7-11/h1-4,7-10H,5-6,23H2" | UUAZLIWHOSTWRP-UHFFFAOYSA-N |
MK067-1 | FC1=CC(CCOC2=CN=CC3=NN=C(C4=CC=CC(N)=C4)N32)=CC=C1F | "InChI=1S/C19H15F2N5O/c20-15-5-4-12(8-16(15)21)6-7-27-18-11-23-10-17-24-25-19(26(17)18)13-2-1-3-14(22)9-13/h1-5,8-11H,6-7,22H2" | CQZOPOXKTPBXOH-UHFFFAOYSA-N |
MK041-1 | FC1=CC(CCOC2=CN=CC3=NN=C(C4=CC=C(N)C=C4)N32)=CC=C1F | "InChI=1S/C19H15F2N5O/c20-15-6-1-12(9-16(15)21)7-8-27-18-11-23-10-17-24-25-19(26(17)18)13-2-4-14(22)5-3-13/h1-6,9-11H,7-8,22H2" | PGJZGRJIPPSPJV-UHFFFAOYSA-N |
MK094-1 | C1(SCCC2=CC=CC=C2)=NC=CN3C1=NN=C3 | "InChI=1S/C13H12N4S/c1-2-4-11(5-3-1)6-9-18-13-12-16-15-10-17(12)8-7-14-13/h1-5,7-8,10H,6,9H2" | QGQSZEIXFAHGEY-UHFFFAOYSA-N |
MK139-1 | C1(OCCC2=CC=CC=C2)=NC=CN3C1=NN=C3C4=CC=CC=C4 | "InChI=1S/C19H16N4O/c1-3-7-15(8-4-1)11-14-24-19-18-22-21-17(23(18)13-12-20-19)16-9-5-2-6-10-16/h1-10,12-13H,11,14H2" | BKUOBYRSGGKOSW-UHFFFAOYSA-N |
MK091-2 | FC1=CC(CCOC2=CN=CC3=NN=C(C4=CC5=C(C=C4)N=CN5)N32)=CC=C1F | "InChI=1S/C20H14F2N6O/c21-14-3-1-12(7-15(14)22)5-6-29-19-10-23-9-18-26-27-20(28(18)19)13-2-4-16-17(8-13)25-11-24-16/h1-4,7-11H,5-6H2,(H,24,25)" | OKICKLNNAMYKHW-UHFFFAOYSA-N |
MNB6-8 | NC1=C2C(C=C(C3=CC(S(N)(=O)=O)=CC=C3)S2)=NC=N1 | "InChI=1S/C12H10N4O2S2/c13-12-11-9(15-6-16-12)5-10(19-11)7-2-1-3-8(4-7)20(14,17)18/h1-6H,(H2,13,15,16)(H2,14,17,18)" | MQMXDJVOZKMSNT-UHFFFAOYSA-N |
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The post above was updated: as per @MFernflower 's request the benzimidazole compound (MK091-2) was added along with MNB6-8 (OSM-106) from @mbhebhe.
Compounds were shipped today and should make it to Brisbane on Monday.
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@mattodd links to website are broken
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Thanks. Fixed. Odd.
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Compounds that score well from Marat's Suzuki coupling work:
@mattodd
MK063
MK081
MK041
MK066
MK091
MK079
MK064
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Read the paper but can't work out what is a good "score"?
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I used the web interface and considered those with at-least two green marks as a passable score @drc007 @mattodd
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Did the primary amine-containing compounds MMV671651 or MMV688899 not come up?
https://github.com/OpenSourceMalaria/Series4/wiki/Pyrazine-Side-Chain-Modifications---Ethers
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Ah - I'd thought it was possible to submit a batch. Not?
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@MFernflower what's the input format(s) accepted? I'd thought a csv of SMILEs, but I've not created an account to see.
@maratsydney COADD have confirmed they need to receive compounds by Dec 7th. Definitely plan to get yours in by that date, and let's see what the analysis here throws up in the meantime. We can include any candidates that seem promising from the in silico accumulation analysis.
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@mattodd the format is described as follows
"Lists of SMILES strings can be constructed with a text editor or Excel. Each line represents a molecule. The first column contains SMILES strings and the second column contains the molecule name. Columns are separated by any whitespace. Acceptable file extensions are .smi and .txt"
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I think it would a good idea to check if any interesting compounds are sitting in the fridge that you might have made prior as our ship out deadline is probably only December 4th (as per tweet stating compounds must be received by dec 7) - would def send off the aniline compounds, the indole hit and whatever things on hand that contain a free amino group @maratsydney
Shame the software seems so buggy hopefully they will improve upon it
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@maratsydney Perhaps the RHS benzimidazole?
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OK, looks good @maratsydney .
For the accumulation screen, @edwintse can you advise on any amines we may have? Paul says, re the assay, that for accumulation in E. coli they need the structure (or at least the MW) and a few mgs, in a vial in as dry mass. Also, the compound needs to be soluble up to at least 50 uM in aqueous solution and pure.
@mbhebhe can you see if OSM-S-106 is predicted to be any good here? Again aromatic NH2..
@drc007 or @MFernflower do you know if is there a simple way to discover aliphatic amines hiding in the mycetoma Epichem library, out of interest? @bendndi
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@maratsydney @mattodd Yes, that compound now resides in London (but easy to make if needed, the phenylalaninol SM is still at USyd). The only other amine I can think of is the benzylic amine with 2-carbon linker, but I'm fairly certain that we don't have that compound made (maybe Alice did a while ago but not recently). Again that compound fails with high flexibility.
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@drc007 I think this post may have been intended for a MycetOS thread?
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Hi @bendndi - if it looks like we might want to take some of these Epichem compounds and put them in a screen of the kind described above, then yes we can move it over there. Looks like there might be relevant compounds, so the next stage would be to i) see how they do in the online search tool and b) see if we actually want to evaluate them. If this looks at all promising, let's move that discussion over to there, sure. This post usefully has all the context.
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@mattodd -my bad I hadn't read the entire thread and when I saw the epichem library I assumed it was intended fora Mycetos thread....
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@mattodd @bendndi I ran the first 5 of the set of sec amines @drc007 posted and they all failed on the flexibility front - also it seems the software specifically asks for a primary amine but can recognize secondary amines as failing?
However it might be worth sending out primary amine EPL-BS0116 if we can ship it before deadline!!!!!!
In brief I do not think the s1 osmy compounds will show antibiotic activity but I could potentially be pleasantly surprised
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@mattodd @maratsydney @edwintse Methinks we should spin off the compounds physically sent to Brisbane into a new issue so we can discuss results when they come in!
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@mattodd is the coadd screen only going to be against bacterial organisms or will fungi be included?
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Closing this issue per OpenSourceMalaria/Series4#64 @mattodd
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