General Information of the Compound
| Compound ID |
CP0076418
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| Compound Name |
(S)-N-((S)-1-cyano-2-phenylethyl)-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 |
C30H31F4N3O3S
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| Molecular Weight |
589.655
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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](Cc1ccccc1)C#N
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| InChI |
InChI=1S/C30H31F4N3O3S/c1-29(2,31)18-26(28(38)36-24(19-35)17-20-7-5-4-6-8-20)37-27(30(32,33)34)23-11-9-21(10-12-23)22-13-15-25(16-14-22)41(3,39)40/h4-16,24,26-27,37H,17-18H2,1-3H3,(H,36,38)/t24-,26-,27-/m0/s1
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| InChIKey |
IYGWXNGZSDQPFR-URORMMCBSA-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