OSDDMalaria:GSK Arylpyrrole Series:desired compounds: Difference between revisions
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InChI=1S/C20H20FN3O2S/c1-13-11-15(14(2)24(13)17-5-3-16(21)4-6-17)12-18-19(25)22-20(27-18)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3/b18-12- | InChI=1S/C20H20FN3O2S/c1-13-11-15(14(2)24(13)17-5-3-16(21)4-6-17)12-18-19(25)22-20(27-18)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3/b18-12- | ||
InChI=1S/ | InChI=1S/C21H17FN4OS/c1-13-11-15(14(2)26(13)17-8-6-16(22)7-9-17)12-18-20(27)25-21(28-18)24-19-5-3-4-10-23-19/h3-12H,1-2H3,(H,23,24,25,27)/b18-12- | ||
SMILES: | SMILES: | ||
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FC1=CC=C(N2C(C)=CC(/C=C3SC(N4CCOCC4)=NC\3=O)=C2C)C=C1 | FC1=CC=C(N2C(C)=CC(/C=C3SC(N4CCOCC4)=NC\3=O)=C2C)C=C1 | ||
FC1=CC=C(N2C(C)=CC(/C= | FC1=CC=C(N2C(C)=CC(/C=C3S/C(NC\3=O)=N/C4=NC=CC=C4)=C2C)C=C1 | ||
Revision as of 17:56, 4 April 2012
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 near neighbour compounds could be avaiable from the authors of this paper
InChi and SMILES list:
Left to right, sequentially in the same order as the image:
TCMDC-123* derived
InChI=1S/C15H18FN3O/c1-10-7-12(8-18-9-15(17)20)11(2)19(10)14-5-3-13(16)4-6-14/h3-7,18H,8-9H2,1-2H3,(H2,17,20)
InChI=1S/C16H20FN3O/c1-11-8-13(9-19(3)10-16(18)21)12(2)20(11)15-6-4-14(17)5-7-15/h4-8H,9-10H2,1-3H3,(H2,18,21)
InChI=1S/C16H18FN3O2/c1-10-8-14(16(22)19(3)9-15(18)21)11(2)20(10)13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3,(H2,18,21)
InChI=1S/C15H17FN2O2/c1-10-7-12(8-20-9-15(17)19)11(2)18(10)14-5-3-13(16)4-6-14/h3-7H,8-9H2,1-2H3,(H2,17,19)
InChI=1S/C13H11FN2O3/c14-10-1-3-11(4-2-10)16-6-5-9(7-16)13(18)19-8-12(15)17/h1-7H,8H2,(H2,15,17)
InChI=1S/C15H15FN2O3/c1-9-7-18(12-5-3-11(16)4-6-12)10(2)14(9)15(20)21-8-13(17)19/h3-7H,8H2,1-2H3,(H2,17,19)
InChI=1S/C14H13FN2O3/c1-9-6-10(14(19)20-8-13(16)18)7-17(9)12-4-2-11(15)3-5-12/h2-7H,8H2,1H3,(H2,16,18)
InChI=1S/C14H13FN2O3/c1-9-12(14(19)20-8-13(16)18)6-7-17(9)11-4-2-10(15)3-5-11/h2-7H,8H2,1H3,(H2,16,18)
InChI=1S/C13H12FN3O3/c1-8-11(13(19)20-7-12(15)18)6-16-17(8)10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H2,15,18)
InChI=1S/C14H11FN4O2/c1-8-11(14-18-12(7-21-14)13(16)20)6-17-19(8)10-4-2-9(15)3-5-10/h2-7H,1H3,(H2,16,20)
InChI=1S/C16H14FN3O2/c1-9-7-13(16-19-14(8-22-16)15(18)21)10(2)20(9)12-5-3-11(17)4-6-12/h3-8H,1-2H3,(H2,18,21)
InChI=1S/C13H9FN4O2/c14-9-1-3-10(4-2-9)18-6-8(5-16-18)13-17-11(7-20-13)12(15)19/h1-7H,(H2,15,19)
The above in Chemdraw SMILES:
FC1=CC=C(N2C(C)=CC(CNCC(N)=O)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(CN(C)CC(N)=O)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(C(N(C)CC(N)=O)=O)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(COCC(N)=O)=C2C)C=C1
FC1=CC=C(N2C=CC(C(OCC(N)=O)=O)=C2)C=C1
FC1=CC=C(N2C=C(C)C(C(OCC(N)=O)=O)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(C(OCC(N)=O)=O)=C2)C=C1
FC1=CC=C(N2C=CC(C(OCC(N)=O)=O)=C2C)C=C1
FC1=CC=C(N2N=CC(C(OCC(N)=O)=O)=C2C)C=C1
FC1=CC=C(N2N=CC(C3=NC(C(N)=O)=CO3)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(C3=NC(C(N)=O)=CO3)=C2C)C=C1
FC1=CC=C(N2N=CC(C3=NC(C(N)=O)=CO3)=C2)C=C1
Near Neighbours
InChI=1S/C18H18FN3O2S/c1-11-9-13(10-16-17(24)21-18(25-16)20-7-8-23)12(2)22(11)15-5-3-14(19)4-6-15/h3-6,9-10,23H,7-8H2,1-2H3,(H,20,21,24)/b16-10-
InChI=1S/C19H20FN3O2S/c1-12-10-14(13(2)23(12)16-6-4-15(20)5-7-16)11-17-18(24)22-19(26-17)21-8-9-25-3/h4-7,10-11H,8-9H2,1-3H3,(H,21,22,24)/b17-11-
InChI=1S/C20H20FN3O2S/c1-13-11-15(14(2)24(13)17-5-3-16(21)4-6-17)12-18-19(25)22-20(27-18)23-7-9-26-10-8-23/h3-6,11-12H,7-10H2,1-2H3/b18-12-
InChI=1S/C21H17FN4OS/c1-13-11-15(14(2)26(13)17-8-6-16(22)7-9-17)12-18-20(27)25-21(28-18)24-19-5-3-4-10-23-19/h3-12H,1-2H3,(H,23,24,25,27)/b18-12-
SMILES:
FC1=CC=C(N2C(C)=CC(/C=C3S/C(NC\3=O)=N/CCO)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(/C=C3S/C(NC\3=O)=N/CCOC)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(/C=C3SC(N4CCOCC4)=NC\3=O)=C2C)C=C1
FC1=CC=C(N2C(C)=CC(/C=C3S/C(NC\3=O)=N/C4=NC=CC=C4)=C2C)C=C1
