General Information of the Compound
Compound ID
CP0045377
Compound Name
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophen-6-ol
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Synonyms
1607819-68-0
2-(4-Hydroxyphenoxy)-3-(4-fluorophenyl)benzo[b]thiophene-6-ol
3-(4-Fluorophenyl)-2-(4-hydroxyphenoxy)-benzo[b]thiophene-6-ol
3-(4-Fluorophenyl)-2-(4-hydroxyphenoxy)benzo(b)thiophene-6-ol
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophen-6-ol
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)benzo[b]thiophen-6-ol
3-(4-fluorophenyl)-2-(4-hydroxyphenoxyl)benzo[b]thiophen-6-ol
65ILH3Y0MI
BDBM50145856
Benzo(b)thiophene-6-ol, 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-
CHEMBL3763743
J3.603.123I
SCHEMBL15658409
Selective human estrogen-receptor alpha partial agonist TTC-352
Sherpa TTC-352
TTC-352
UNII-65ILH3Y0MI
V9J
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Structure
Formula
C20H13FO3S
Molecular Weight
352.386
Canonical SMILES
Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
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InChI
InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
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InChIKey
UDBMVVLTKJMPCJ-UHFFFAOYSA-N
CAS
1607819-68-0
Physicochemical Property
logP
5.9109
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
49.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 74222430
ChEMBL ID
CHEMBL3763743
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000916 MCF7:WS8
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TTC-352 )
Drug Name TTC-352
Company TTC Oncology
Indication
Metastatic melanoma
Phase 1
Target(s)
Estrogen receptor (ESR)
 Target Info 
Agonist