General Information of the Compound
| Compound ID |
CP0359165
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| Compound Name |
(S)-N-((S)-1-cyano-2-(pyridin-4-yl)ethyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanamide
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| Structure |
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| Formula |
C29H30F4N4O3S
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| Molecular Weight |
590.643
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| Canonical SMILES |
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccncc1)C#N
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| InChI |
InChI=1S/C29H30F4N4O3S/c1-28(2,30)17-25(27(38)36-23(18-34)16-19-12-14-35-15-13-19)37-26(29(31,32)33)22-6-4-20(5-7-22)21-8-10-24(11-9-21)41(3,39)40/h4-15,23,25-26,37H,16-17H2,1-3H3,(H,36,38)/t23-,25-,26-/m0/s1
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| InChIKey |
PXAFUBGFZCXLCE-RNXOBYDBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00974, Cathepsin B
Protein ID: PT03764, Cathepsin F