General Information of the Compound
| Compound ID |
CP0076422
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| Compound Name |
(S)-N-((S)-1-cyano-2-phenylethyl)-2-((S)-1-(4'-((R)-2,2-difluoro-1-hydroxyethyl)biphenyl-4-yl)-2,2,2-trifluoroethylamino)-4-fluoro-4-methylpentanamide
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| Structure |
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| Formula |
C31H31F6N3O2
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| Molecular Weight |
591.596
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| Canonical SMILES |
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
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| InChI |
InChI=1S/C31H31F6N3O2/c1-30(2,34)17-25(29(42)39-24(18-38)16-19-6-4-3-5-7-19)40-27(31(35,36)37)23-14-10-21(11-15-23)20-8-12-22(13-9-20)26(41)28(32)33/h3-15,24-28,40-41H,16-17H2,1-2H3,(H,39,42)/t24-,25-,26+,27-/m0/s1
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| InChIKey |
KNPHXKWUIHWCRM-NFGXINMFSA-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