General Information of the Compound
| Compound ID |
CP0091658
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| Compound Name |
(S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl)-3-methyl-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)butanamide
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| Structure |
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| Formula |
C30H28F4N4O3S
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| Molecular Weight |
600.638
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| Canonical SMILES |
CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N
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| InChI |
InChI=1S/C30H28F4N4O3S/c1-18(2)27(29(39)37-24(17-36)15-23-5-4-19(16-35)14-26(23)31)38-28(30(32,33)34)22-8-6-20(7-9-22)21-10-12-25(13-11-21)42(3,40)41/h4-14,18,24,27-28,38H,15H2,1-3H3,(H,37,39)/t24-,27-,28-/m0/s1
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| InChIKey |
POELQXXPKHMGFF-WIRXVTQYSA-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
Protein ID: PT00824, Cathepsin K
Protein ID: PT01006, Cathepsin S