General Information of the Compound
| Compound ID |
CP0457528
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| Compound Name |
[4-[6-(4-tert-butylphenyl)sulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-tert-butylbenzenesulfonate
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| Structure |
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| Formula |
C48H51NO8S3
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| Molecular Weight |
866.136
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(cc3)C(C)(C)C)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
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| InChI |
InChI=1S/C48H51NO8S3/c1-47(2,3)35-14-23-40(24-15-35)59(51,52)56-38-20-12-34(13-21-38)46-44(45(50)33-10-18-37(19-11-33)55-31-30-49-28-8-7-9-29-49)42-27-22-39(32-43(42)58-46)57-60(53,54)41-25-16-36(17-26-41)48(4,5)6/h10-27,32H,7-9,28-31H2,1-6H3
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| InChIKey |
KUXRZKQMKJZUHX-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: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Protein ID: PT03249, Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 6700 nM
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| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 3200 nM
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LI
LO
TS
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