General Information of the Compound
| Compound ID |
CP0199030
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| Compound Name |
phenyl 6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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| Structure |
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| Formula |
C32H34N2O8S
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| Molecular Weight |
606.697
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| Canonical SMILES |
ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccccc1)c1ccc(O)cc1
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| InChI |
InChI=1S/C32H34N2O8S/c35-24-18-14-21(15-19-24)30-26-20-27(43(39,40)42-25-8-4-3-5-9-25)32(41-26)31(30)22-12-16-23(17-13-22)33-28(36)10-6-1-2-7-11-29(37)34-38/h3-5,8-9,12-19,26-27,32,35,38H,1-2,6-7,10-11,20H2,(H,33,36)(H,34,37)
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| InChIKey |
AXXFKZYVSPVGPE-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: PT00889, Estrogen receptor beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000057 | Vero | Chlorocebus sabaeus (Green monkey) | 1 |
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IC50 > 100000 nM
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| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 37700 nM
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