General Information of the Compound
| Compound ID |
CP0476228
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| Compound Name |
[(1R)-3-methyl-1-[[(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-3-phenylpropanoyl]amino]butyl]boronic acid
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| Structure |
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| Formula |
C22H29BN4O6
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| Molecular Weight |
456.308
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(c1)[N+]([O-])=O)B(O)O
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| InChI |
InChI=1S/C22H29BN4O6/c1-15(2)11-20(23(30)31)26-21(28)19(13-16-7-4-3-5-8-16)25-22(29)24-14-17-9-6-10-18(12-17)27(32)33/h3-10,12,15,19-20,30-31H,11,13-14H2,1-2H3,(H,26,28)(H2,24,25,29)/t19-,20-/m0/s1
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| InChIKey |
SMGNGRYRRIESHG-PMACEKPBSA-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: PT02583, Proteasome subunit beta type-1
Protein ID: PT02579, Proteasome subunit beta type-2
Protein ID: PT02585, Proteasome subunit beta type-5
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000172 | MGC-803 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 6.317 nM
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TI
LI
LO
TS
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