General Information of the Compound
| Compound ID |
CP0103411
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| Compound Name |
N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide
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| Structure |
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| Formula |
C22H20N4O2S
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| Molecular Weight |
404.495
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| Canonical SMILES |
COc1ccc2nc(NCc3ccc(cc3)C(=O)Nc3ccccc3N)sc2c1
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| InChI |
InChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)29-22(26-19)24-13-14-6-8-15(9-7-14)21(27)25-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27)
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| InChIKey |
RVNVHIPWKUWMGL-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 200 nM
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| CL000767 | HMEC-1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 5000 nM
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LO
TS
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