Difference between revisions of "OSDDMalaria:GSK Arylpyrrole Series:desired compounds"

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(InChi and SMILES list:)
(Desired Analogues: The lists need turning into tables)
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[[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)
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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 16:46, 4 April 2012

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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.

Desired compounds

[[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