General Information of the Compound
| Compound ID |
CP0294392
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| Compound Name |
(S)-N-((S)-1-cyano-2-phenylethyl)-3-cyclopropyl-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)propanamide
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| Structure |
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| Formula |
C30H30F3N3O3S
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| Molecular Weight |
569.649
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| Canonical SMILES |
CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F
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| InChI |
InChI=1S/C30H30F3N3O3S/c1-40(38,39)26-15-13-23(14-16-26)22-9-11-24(12-10-22)28(30(31,32)33)36-27(18-21-7-8-21)29(37)35-25(19-34)17-20-5-3-2-4-6-20/h2-6,9-16,21,25,27-28,36H,7-8,17-18H2,1H3,(H,35,37)/t25-,27-,28-/m0/s1
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| InChIKey |
JNRFQDUMCHRUFL-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