General Information of the Compound
| Compound ID |
CP0007715
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| Compound Name |
S-[(Z)-4-fluoro-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
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| Structure |
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| Formula |
C29H41FN4O5S3
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| Molecular Weight |
640.869
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| Canonical SMILES |
CCCCCCCC(=O)SCC\C=C(/F)[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
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| InChI |
InChI=1S/C29H41FN4O5S3/c1-5-6-7-8-9-12-24(36)40-13-10-11-19(30)21-14-22(35)31-15-23-32-20(16-41-23)26-34-29(4,17-42-26)28(38)33-25(18(2)3)27(37)39-21/h11,16,18,21,25H,5-10,12-15,17H2,1-4H3,(H,31,35)(H,33,38)/b19-11-/t21-,25-,29-/m0/s1
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| InChIKey |
SFAXIIRLEIWVMY-DYFJFAIHSA-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: PT00835, Histone deacetylase 2
Protein ID: PT01499, Histone deacetylase 8
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 810 nM
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| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 520 nM
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