General Information of the Compound
Compound ID
CP0193743
Compound Name
(2S,3R)-2-[4-(2-Dimethylamino-ethoxy)-phenyl]-3-(3-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
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Structure
Formula
C24H25NO4S
Molecular Weight
423.534
Canonical SMILES
CN(C)CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1cccc(O)c1
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InChI
InChI=1S/C24H25NO4S/c1-25(2)12-13-28-20-9-6-16(7-10-20)23-24(17-4-3-5-18(26)14-17)30-22-15-19(27)8-11-21(22)29-23/h3-11,14-15,23-24,26-27H,12-13H2,1-2H3/t23-,24+/m0/s1
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InChIKey
LZVVYZMWHNBABR-BJKOFHAPSA-N
Physicochemical Property
logP
5.0053
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
62.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 44325613
ChEMBL ID
CHEMBL329902
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 = 2.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.4 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 = 7.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 129 nM