Submission: HAR-NEW-e34cb1ae

HAR-NEW-e34cb1ae

Molecule(s):

HAR-NEW-e34cb1ae-1

C#CC(=O)CNc1ccc(NCCC(=O)Nc2cccnc2)c2[nH]c(CN)cc12

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HAR-NEW-e34cb1ae-2

C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12

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HAR-NEW-e34cb1ae-3

C=CC(=O)c1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

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HAR-NEW-e34cb1ae-4

Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

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HAR-NEW-e34cb1ae-5

CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View

HAR-NEW-e34cb1ae-6

CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

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HAR-NEW-e34cb1ae-7

NCc1cc2c(S(N)(=O)=O)ccc(NCCC(=O)Nc3cccnc3)c2[nH]1

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HAR-NEW-e34cb1ae-8

NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

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Design Rationale:

Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed.