General Information of the Compound
Compound ID
CP0301321
Compound Name
5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
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Formula
C26H22F3NO5S
Molecular Weight
517.525
Canonical SMILES
Oc1ccc(cc1)C1=C(C2OC1CC2S(=O)(=O)N(CC(F)(F)F)c1ccccc1)c1ccc(O)cc1
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InChI
InChI=1S/C26H22F3NO5S/c27-26(28,29)15-30(18-4-2-1-3-5-18)36(33,34)22-14-21-23(16-6-10-19(31)11-7-16)24(25(22)35-21)17-8-12-20(32)13-9-17/h1-13,21-22,25,31-32H,14-15H2
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InChIKey
IKDGMHLBCBZLCS-UHFFFAOYSA-N
Physicochemical Property
logP
4.947
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
87.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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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ChEMBL ID
CHEMBL4849015
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
IC50 = 2320 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 108.01 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
IC50 = 1450 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 453.33 nM