General Information of the Compound
| Compound ID |
CP0076421
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| Compound Name |
(S)-N-((S)-1-cyano-3,3,3-trifluoropropyl)-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 |
C25H26F7N3O3S
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| Molecular Weight |
581.554
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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](CC(F)(F)F)C#N
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| InChI |
InChI=1S/C25H26F7N3O3S/c1-23(2,26)13-20(22(36)34-18(14-33)12-24(27,28)29)35-21(25(30,31)32)17-6-4-15(5-7-17)16-8-10-19(11-9-16)39(3,37)38/h4-11,18,20-21,35H,12-13H2,1-3H3,(H,34,36)/t18-,20-,21-/m0/s1
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| InChIKey |
NNULPUWGQGOFSK-JBACZVJFSA-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