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CHEMISTRY
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DEVELOPMENTS

4 Drugs in Development

4 Drugs in Development

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Chemistry

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Also known as: Ttc-352, 1607819-68-0, 65ilh3y0mi, Chembl3763743, 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol, 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-benzo[b]thiophene-6-ol

Molecular Formula

C₂₀H₁₃FO₃S

Molecular Weight

352.4 g/mol

InChI Key

UDBMVVLTKJMPCJ-UHFFFAOYSA-N

FDA UNII

65ILH3Y0MI

Selective Human Estrogen-receptor Alpha Partial Agonist TTC-352 is a benzothiophene and orally bioavailable selective human estrogen receptor alpha (ERalpha; ESR1; ERa) partial agonist (ShERPA), with potential antineoplastic activity. Upon administration, TTC-352 mimics the naturally-occurring 17beta-estradiol (E2) and targets and binds to ERa located in the nucleus. This causes translocation of ERa to extranuclear sites. Nuclear export of ERa prevents normal ER-mediated signaling and inhibits proliferation of ER-positive tumor cells. TTC-352 causes tumor regression of tamoxifen (TAM)-resistant (TR) tumor cells which often overexpress protein kinase C alpha (PKCalpha; PKCa). PKCa expression is associated with poor patient survival and breast cancer aggressiveness and may predict tumor responses to E2, E2-like compounds and ShERPAs. Unlike E2 and E2-like compounds, TTC-352 does not cause endometrial proliferation.

1 2D Structure

TTC-352

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophen-6-ol

2.1.2 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

2.1.3 InChI Key

UDBMVVLTKJMPCJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=C(SC3=C2C=CC(=C3)O)OC4=CC=C(C=C4)O)F

2.2 Other Identifiers

2.2.1 UNII

65ILH3Y0MI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ttc-352

2. 1607819-68-0

3. 65ilh3y0mi

4. Chembl3763743

5. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol

6. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-benzo[b]thiophene-6-ol

7. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)benzo(b)thiophene-6-ol

8. Selective Human Estrogen-receptor Alpha Partial Agonist Ttc-352

9. Benzo(b)thiophene-6-ol, 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-

10. Unii-65ilh3y0mi

11. Schembl15658409

12. Bdbm50145856

13. J3.603.123i

14. 2-(4-hydroxyphenoxy)-3-(4-fluorophenyl)benzo[b]thiophene-6-ol

15. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophen-6-ol

16. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)benzo[b]thiophen-6-ol

17. 3-(4-fluorophenyl)-2-(4-hydroxyphenoxyl)benzo[b]thiophen-6-ol

18. V9j

2.4 Create Date

2014-06-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₃FO₃S
Molecular Weight	352.4 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	352.05694361 g/mol
Monoisotopic Mass	352.05694361 g/mol
Topological Polar Surface Area	77.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	435
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1