General Information of the Compound
| Compound ID |
CP0451721
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| Compound Name |
(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
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| Structure |
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| Formula |
C26H34N4O6S2
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| Molecular Weight |
562.714
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)C[C@@H]2OC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CSSCC\C=C\2)NC1=O
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| InChI |
InChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)29-20-15-38-37-11-7-6-10-18(13-21(31)30-23)36-22(32)14-27-24(33)19(28-25(20)34)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,31)/b10-6+/t18-,19-,20-,23-/m1/s1
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| InChIKey |
RTUUWGNYWYQPCL-YMLJOGPASA-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: PT03064, Histone deacetylase 6
Cell Viability or Cytotoxicity Assay