General Information of the Compound
| Compound ID |
CP0294807
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| Compound Name |
(4-(2-aminophenylcarbamoyl)benzylamino)methyl nicotinate
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| Structure |
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| Formula |
C21H20N4O3
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| Molecular Weight |
376.416
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| Canonical SMILES |
Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
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| InChI |
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)16-9-7-15(8-10-16)12-24-14-28-21(27)17-4-3-11-23-13-17/h1-11,13,24H,12,14,22H2,(H,25,26)
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| InChIKey |
YPFKJHJILXIYNQ-UHFFFAOYSA-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: PT00991, Histone deacetylase 1
Protein ID: PT00995, Histone deacetylase 3
Protein ID: PT01213, Histone deacetylase 6
Protein ID: PT01499, Histone deacetylase 8
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000002 | K-562 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 720 nM
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| CL000075 | EoL-1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 53 nM
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