General Information of the Compound
| Compound ID |
CP0100961
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| Compound Name |
7-[4-[[(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-(2-aminophenyl)heptanamide
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| Structure |
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| Formula |
C40H43N3O9
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| Molecular Weight |
709.796
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| Canonical SMILES |
COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCCCCC(=O)Nc3ccccc3N)cc2)c2cc3OCOc3cc12
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| InChI |
InChI=1S/C40H43N3O9/c1-47-33-17-23(18-34(48-2)39(33)45)36-26-19-31-32(52-22-51-31)20-27(26)38(28-21-50-40(46)37(28)36)42-24-12-14-25(15-13-24)49-16-8-4-3-5-11-35(44)43-30-10-7-6-9-29(30)41/h6-7,9-10,12-15,17-20,28,36-38,42,45H,3-5,8,11,16,21-22,41H2,1-2H3,(H,43,44)/t28-,36+,37-,38+/m0/s1
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| InChIKey |
FVZDLGVIWKVAIO-GHCWVHGPSA-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