General Information of the Compound
| Compound ID |
CP0243114
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| Compound Name |
(S)-N-((S)-1-cyano-3-phenylpropyl)-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 |
C31H33F4N3O3S
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| Molecular Weight |
603.682
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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](CCc1ccccc1)C#N
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| InChI |
InChI=1S/C31H33F4N3O3S/c1-30(2,32)19-27(29(39)37-25(20-36)16-9-21-7-5-4-6-8-21)38-28(31(33,34)35)24-12-10-22(11-13-24)23-14-17-26(18-15-23)42(3,40)41/h4-8,10-15,17-18,25,27-28,38H,9,16,19H2,1-3H3,(H,37,39)/t25-,27-,28-/m0/s1
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| InChIKey |
OKEXQFAOCJQYST-MYKRZTLLSA-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