General Information of the Compound
| Compound ID |
CP0444177
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| Compound Name |
8-[3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenoxy]-N-hydroxyoctanamide
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| Structure |
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| Formula |
C35H40N2O10
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| Molecular Weight |
648.709
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| Canonical SMILES |
COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCCCCCC(=O)NO)c2)c2cc3OCOc3cc12
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| InChI |
InChI=1S/C35H40N2O10/c1-42-28-13-20(14-29(43-2)34(28)39)31-23-16-26-27(47-19-46-26)17-24(23)33(25-18-45-35(40)32(25)31)36-21-9-8-10-22(15-21)44-12-7-5-3-4-6-11-30(38)37-41/h8-10,13-17,25,31-33,36,39,41H,3-7,11-12,18-19H2,1-2H3,(H,37,38)/t25-,31+,32-,33+/m0/s1
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| InChIKey |
YOVLDSYJIOXDAH-SRWWWFMASA-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: PT00995, Histone deacetylase 3
Protein ID: PT01213, Histone deacetylase 6