OSDDMalaria:GSK Arylpyrrole Series:desired compounds: Difference between revisions
(→Desired Analogues: The lists need turning into tables) |
|||
Line 6: | Line 6: | ||
[[Image:Desiredcompounds.png|thumb|none|450px|Desired compounds]] | [[Image:Desiredcompounds.png|thumb|none|450px|Desired compounds]] | ||
[[Image:Desiredcompounds_nearneighbour.png | |||
thumb|none|450px|Desired Near Neighbour Compounds]] | |||
=== InChi and SMILES list: === | === InChi and SMILES list: === | ||
Left to right, sequentially in the same order as the image: | 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/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) | ||
Line 60: | Line 65: | ||
FC1=CC=C(N2N=CC(C3=NC(C(N)=O)=CO3)=C2)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/C21H16FN3OS/c1-13-10-16(14(2)25(13)18-7-5-17(22)6-8-18)11-19-20(26)24-21(27-19)15-4-3-9-23-12-15/h3-12H,1-2H3/b19-11- | |||
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=C3SC(C4=CN=CC=C4)=NC\3=O)=C2C)C=C1 |
Revision as of 17:46, 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.
[[Image:Desiredcompounds_nearneighbour.png thumb|none|450px|Desired Near Neighbour Compounds]]
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/C21H16FN3OS/c1-13-10-16(14(2)25(13)18-7-5-17(22)6-8-18)11-19-20(26)24-21(27-19)15-4-3-9-23-12-15/h3-12H,1-2H3/b19-11-
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=C3SC(C4=CN=CC=C4)=NC\3=O)=C2C)C=C1