General Information of the Compound
| Compound ID |
CP0477484
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| Compound Name |
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanediamide
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| Structure |
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| Formula |
C24H28N2O8
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| Molecular Weight |
472.494
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| Canonical SMILES |
COc1cc2CC[C@H](NC(=O)CCC(=O)NO)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
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| InChI |
InChI=1S/C24H28N2O8/c1-31-18-8-6-14-15(12-17(18)27)16(25-20(28)9-10-21(29)26-30)7-5-13-11-19(32-2)23(33-3)24(34-4)22(13)14/h6,8,11-12,16,30H,5,7,9-10H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
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| InChIKey |
GGNCLCVNKMIJNC-INIZCTEOSA-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000052 | A-431 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 242 nM
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LI
LO
TS
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| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 825 nM
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TI
LI
LO
TS
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