General Information of the Compound
| Compound ID |
CP0445497
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| Compound Name |
1-N-(2-amino-5-thiophen-2-ylphenyl)-3-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C38H35N3O7S
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| Molecular Weight |
677.779
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| Canonical SMILES |
COc1cc2CC[C@H](NC(=O)c3cccc(c3)C(=O)Nc3cc(ccc3N)-c3cccs3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
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| InChI |
InChI=1S/C38H35N3O7S/c1-45-31-15-12-25-26(20-30(31)42)28(14-11-22-19-32(46-2)35(47-3)36(48-4)34(22)25)40-37(43)23-7-5-8-24(17-23)38(44)41-29-18-21(10-13-27(29)39)33-9-6-16-49-33/h5-10,12-13,15-20,28H,11,14,39H2,1-4H3,(H,40,43)(H,41,44)/t28-/m0/s1
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| InChIKey |
ALOLAACYCYRUIP-NDEPHWFRSA-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: PT00995, Histone deacetylase 3