General Information of the Compound
| Compound ID |
CP0534755
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| Compound Name |
[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
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| Structure |
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| Formula |
C24H32BN3O4
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| Molecular Weight |
437.349
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
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| InChI |
InChI=1S/C24H32BN3O4/c1-17(2)14-22(25(31)32)27-23(29)21(15-18-8-4-3-5-9-18)26-24(30)28-13-12-19-10-6-7-11-20(19)16-28/h3-11,17,21-22,31-32H,12-16H2,1-2H3,(H,26,30)(H,27,29)/t21-,22-/m0/s1
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| InChIKey |
XAITXWKIZVTOCT-VXKWHMMOSA-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000084 | SK-OV-3 | Homo sapiens (Human) | 1 |
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IC50 = 25.88 nM
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| CL000413 | MKN45 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 15.52 nM
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