General Information of the Compound
Compound ID
CP0206457
Compound Name
(2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol
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Structure
Formula
C26H27NO4S
Molecular Weight
449.572
Canonical SMILES
Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
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InChI
InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/t25-,26+/m0/s1
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InChIKey
CABPHYRAHPMSMC-IZZNHLLZSA-N
Physicochemical Property
logP
5.5395
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
62.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 9848252
SID: 14833245
ChEMBL ID
CHEMBL327320
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 = 1.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.9 nM
2 IC50 = 1 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 = 40.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 37 nM
2 IC50 = 38 nM