General Information of the Compound
| Compound ID |
CP0243116
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| Compound Name |
(S)-4,4-dichloro-N-((S)-1-cyano-2-phenylethyl)-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)butanamide
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| Structure |
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| Formula |
C28H26Cl2F3N3O3S
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| Molecular Weight |
612.501
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| Canonical SMILES |
CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(Cl)Cl)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
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| InChI |
InChI=1S/C28H26Cl2F3N3O3S/c1-40(38,39)23-13-11-20(12-14-23)19-7-9-21(10-8-19)26(28(31,32)33)36-24(16-25(29)30)27(37)35-22(17-34)15-18-5-3-2-4-6-18/h2-14,22,24-26,36H,15-16H2,1H3,(H,35,37)/t22-,24-,26-/m0/s1
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| InChIKey |
UULSCOLFHVNVPK-GVUKDKGQSA-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