General Information of the Compound
| Compound ID |
CP0397887
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| Compound Name |
N-[4-(3-cyanoanilino)thieno[3,2-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
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| Structure |
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| Formula |
C21H22N6O3S
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| Molecular Weight |
438.513
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| Canonical SMILES |
ONC(=O)CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(c3)C#N)c2s1
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| InChI |
InChI=1S/C21H22N6O3S/c22-12-14-6-5-7-15(10-14)25-21-20-16(23-13-24-21)11-19(31-20)26-17(28)8-3-1-2-4-9-18(29)27-30/h5-7,10-11,13,30H,1-4,8-9H2,(H,26,28)(H,27,29)(H,23,24,25)
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| InChIKey |
GHUNIJRTDRMWAZ-UHFFFAOYSA-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 | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2090 nM
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TI
LI
LO
TS
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| CL000186 | RPMI-8226 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1580 nM
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TI
LI
LO
TS
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