General Information of the Compound
| Compound ID |
CP0487820
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| Compound Name |
4-[2-[[(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-hydroxybutanamide
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| Structure |
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| Formula |
C31H32N2O10
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| Molecular Weight |
592.601
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| Canonical SMILES |
COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCC(=O)NO)c2cc3OCOc3cc12
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| InChI |
InChI=1S/C31H32N2O10/c1-38-24-10-16(11-25(39-2)30(24)35)27-17-12-22-23(43-15-42-22)13-18(17)29(19-14-41-31(36)28(19)27)32-20-6-3-4-7-21(20)40-9-5-8-26(34)33-37/h3-4,6-7,10-13,19,27-29,32,35,37H,5,8-9,14-15H2,1-2H3,(H,33,34)/t19-,27+,28-,29+/m0/s1
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| InChIKey |
VGRRIOODVFQTNF-MBGUIITASA-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