General Information of the Compound
Compound ID
CP0058811
Compound Name
8-[4-[3-(4-hydroxyphenyl)-6-(3-methoxyphenoxy)sulfonyl-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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Structure
Formula
C33H35NO9S
Molecular Weight
621.708
Canonical SMILES
COc1cccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(O)=O)cc2)c1
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InChI
InChI=1S/C33H35NO9S/c1-41-25-7-6-8-26(19-25)43-44(39,40)28-20-27-31(21-13-17-24(35)18-14-21)32(33(28)42-27)22-11-15-23(16-12-22)34-29(36)9-4-2-3-5-10-30(37)38/h6-8,11-19,27-28,33,35H,2-5,9-10,20H2,1H3,(H,34,36)(H,37,38)
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InChIKey
SVZNIXQZMYGZBZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.6238
Rotatable Bonds
14
Heavy Atom Count
44
Polar Areas
148.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
44

"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).

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PubChem ID
CID: 122180821
ChEMBL ID
CHEMBL3589355
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 1160 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4428.57 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 1100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 81.53 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000057 Vero Chlorocebus sabaeus (Green monkey)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 17900 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
IC50 = 53800 nM
   TI
   LI
   LO
   TS