General Information of the Compound
Compound ID
CP0287113
Compound Name
(2S,3R)-3-(3-Hydroxy-phenyl)-2-{4-[2-(4-methyl-piperidin-1-yl)-ethoxy]-phenyl}-2,3-dihydro-benzo[1,4]oxathiin-6-ol
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Structure
Formula
C28H31NO4S
Molecular Weight
477.626
Canonical SMILES
CC1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)CC1
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InChI
InChI=1S/C28H31NO4S/c1-19-11-13-29(14-12-19)15-16-32-24-8-5-20(6-9-24)27-28(21-3-2-4-22(30)17-21)34-26-18-23(31)7-10-25(26)33-27/h2-10,17-19,27-28,30-31H,11-16H2,1H3/t27-,28+/m0/s1
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InChIKey
NJSJNSRAGFPCKF-WUFINQPMSA-N
Physicochemical Property
logP
6.1756
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
62.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 44325639
ChEMBL ID
CHEMBL92635
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.8 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 131.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 109 nM