OSDDMalaria:GSK Arylpyrrole Series:desired compounds
Desired Analogues
This is a list of compounds we are currently targeting or would like to have access to. If you happen to have some of these compounds, or their close analogues, in your labs or would like to make them then please get in touch. The compounds highlighted in red are current priority compounds, please get in touch on The Synaptic Leap with your views.
The .cdx files is available via a public dropbox
The near neighbour compounds could be avaiable from the authors of this paper
SMILES list:
FC1=CC=C(N2C(C)=CC(CNCC(N)=O)=C2C)C=C1 FC3=CC=C(N4C(C)=CC(CN(C)CC(N)=O)=C4C)C=C3 FC5=CC=C(N6C(C)=CC(C(N(C)CC(N)=O)=O)=C6C)C=C5 FC7=CC=C(N8C(C)=CC(COCC(N)=O)=C8C)C=C7 FC9=CC=C(N%10C(C)=CC(C%11=NC(C(N)=O)=CO%11)=C%10C)C=C9 FC%12=CC=C(N%13N=CC(C%14=NC(C(N)=O)=CO%14)=C%13)C=C%12 FC%15=CC=C(N%16N=CC(C%17=NC(C(N)=O)=CO%17)=C%16C)C=C%15 FC%18=CC=C(N%19C=CC(C(OCC(N)=O)=O)=C%19)C=C%18 FC%20=CC=C(N%21C=C(C)C(C(OCC(N)=O)=O)=C%21C)C=C%20 FC%22=CC=C(N%23C(C)=CC(C(OCC(N)=O)=O)=C%23)C=C%22 FC%24=CC=C(N%25N=CC(C(OCC(N)=O)=O)=C%25C)C=C%24 FC%26=CC=C(N%27C=CC(C(OCC(N)=O)=O)=C%27C)C=C%26 FC%28=CC=C(N%29C(C)=CC(C%30=NOC(C(N)=O)=N%30)=C%29C)C=C%28 FC%31=CC=C(N%32C(C)=CC(C%33=NN=C(C(N)=O)O%33)=C%32C)C=C%31 FC%34=CC=C(N%35C(C)=CC(C(OCC(NC)=O)=O)=C%35C)C=C%34 FC%36=CC=C(N%37C(C)=CC(C(OCC(N(C)C)=O)=O)=C%37C)C=C%36 FC%38=CC=C(N%39C(C)=CC(/C=C%40S/C(NC\%40=O)=N\CC[OH/Me])=C%39C)C=C%38 FC%41=CC=C(N%42C(C)=CC(/C=C%43SC(N%44CCOCC%44)=NC\%43=O)=C%42C)C=C%41 FC%45=CC=C(N%46C(C)=CC(/C=C%47S/C(NC\%47=O)=N\CCN(C)C)=C%46C)C=C%45 FC%48=CC=C(N%49C(C)=CC(/C=C%50S/C(NC\%50=O)=N\C%51=CC=CC=N%51)=C%49C)C=C%48 FC%52=CC=C(N%53C(C)=CC(/C=C%54S/C(NC\%54=O)=N\C(C)=O)=C%53C)C=C%52 FC%55=CC=C(N%56C(C)=C(C=NC(OCC(N)=O)=C%57)C%57=C%56C)C=C%55 FC%58=CC=C(N%59C(C)=CC(C%60C(C=CC=C%61)=C%61B(O)O%60)=C%59C)C=C%58 FC%62=CC=C(N%63C(C)=CC(C(C)(C)C%64=C(O)N=C(CN%65CCOCC%65)O%64)=C%63C)C=C%62 FC%66=CC=C(N%67C(C)=CC(S(N(C)CC(N)=O)(=O)=O)=C%67C)C=C%66
SMARTS Filter
A SMARTS filter was carried out on the above compounds with the following summary (All fail on the Alarm NMR):
total: 24 passed: 6 (25.0%) failed: 18 (75.0%) failed glaxo_unsuitable_leads: 0 (0.0%) failed glaxo_unsuitable_natprod: 0 (0.0%) failed glaxo_reactive: 0 (0.0%) failed ursu_reactive: 0 (0.0%) failed lint_blake-v2: 1 (4.2%) failed oprea_filters: 1 (4.2%) failed MLSMR_excluded: 12 (50.0%) failed MLSMR_allowed: 1 (4.2%) failed toxic: 0 (0.0%) failed pains: 15 (62.5%)
