General Information of the Compound
| Compound ID |
CP0202163
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| Compound Name |
N-(2-aminophenyl)-4-[[6-(pyridin-3-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
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| Structure |
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| Formula |
C27H23N5OS2
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| Molecular Weight |
497.649
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| Canonical SMILES |
Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
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| InChI |
InChI=1S/C27H23N5OS2/c28-22-5-1-2-6-23(22)31-26(33)20-9-7-18(8-10-20)17-34-27-32-24-12-11-21(14-25(24)35-27)30-16-19-4-3-13-29-15-19/h1-15,30H,16-17,28H2,(H,31,33)
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| InChIKey |
AAXGKCJKCNFLDR-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 = 1000 nM
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LO
TS
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