General Information of the Compound
| Compound ID |
CP0487595
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| Compound Name |
[4-[6-(4-fluorophenyl)sulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-fluorobenzenesulfonate
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| Structure |
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| Formula |
C40H33F2NO8S3
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| Molecular Weight |
789.9
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
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| InChI |
InChI=1S/C40H33F2NO8S3/c41-29-8-17-34(18-9-29)53(45,46)50-32-14-6-28(7-15-32)40-38(39(44)27-4-12-31(13-5-27)49-25-24-43-22-2-1-3-23-43)36-21-16-33(26-37(36)52-40)51-54(47,48)35-19-10-30(42)11-20-35/h4-21,26H,1-3,22-25H2
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| InChIKey |
NGRIAMWINVNNCA-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