General Information of the Compound
Compound ID
CP0214273
Compound Name
(2S,3R)-2-[4-(2-Cycloheptylamino-ethoxy)-phenyl]-3-(3-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
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Structure
Formula
C29H33NO4S
Molecular Weight
491.653
Canonical SMILES
Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCNC2CCCCCC2)cc1
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InChI
InChI=1S/C29H33NO4S/c31-23-9-5-6-21(18-23)29-28(34-26-15-12-24(32)19-27(26)35-29)20-10-13-25(14-11-20)33-17-16-30-22-7-3-1-2-4-8-22/h5-6,9-15,18-19,22,28-32H,1-4,7-8,16-17H2/t28-,29+/m0/s1
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InChIKey
HAPHHDHJYACFIS-URLMMPGGSA-N
Physicochemical Property
logP
6.7561
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
70.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44325650
ChEMBL ID
CHEMBL94225
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 = 3.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.2 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 = 67 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 103 nM