General Information of the Compound
| Compound ID |
CP0565041
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| Compound Name |
(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-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 |
C23H36N4O6S2
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| Molecular Weight |
528.697
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
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| InChI |
InChI=1S/C23H36N4O6S2/c1-13(2)9-16-21(30)24-11-19(29)33-15-7-5-6-8-34-35-12-17(22(31)25-16)26-23(32)20(14(3)4)27-18(28)10-15/h5,7,13-17,20H,6,8-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)(H,27,28)/b7-5+/t15-,16+,17-,20-/m1/s1
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| InChIKey |
ZQDOELMUWDIGTJ-ZBCMEMONSA-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
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 720 nM
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TI
LI
LO
TS
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| CL000145 | NCI-H460 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 1100 nM
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TI
LI
LO
TS
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