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8 Drugs in Development

8 Drugs in Development

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1 FDF Dossiers, 1 South Africa

1 FDF Dossiers
1 South Africa

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Chemistry

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Also known as: Gpr30 agonist, g-1, G-1, 881639-98-1, Lns8801, Lns-8801, Tfs4qe36zg

Molecular Formula

C₂₁H₁₈BrNO₃

Molecular Weight

412.3 g/mol

InChI Key

VHSVKVWHYFBIFJ-HKZYLEAXSA-N

FDA UNII

TFS4QE36ZG

G Protein-coupled Estrogen Receptor Agonist LNS8801 is an orally bioavailable selective agonist of the G protein-coupled estrogen receptor (G protein-coupled estrogen receptor 1; GPER; GPER1; GPR30), with potential immunomodulating and antineoplastic activities. Upon oral administration, LNS8801 targets, binds to and activates GPER. This activates GPER-mediated signaling and suppresses the expression of various tumor-associated genes, such as c-Myc and programmed cell death-ligand 1 (PD-L1). This leads to an inhibition of tumor cell proliferation. GPER activation may also induce immune memory. GPER is a membrane protein and a member of the G-protein coupled receptors (GPCRs) that are widely distributed in various tissues. GPER is a tumor suppressor in a wide range of cell cancer types.

1 2D Structure

LNS8801

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

2.1.2 InChI

InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1

2.1.3 InChI Key

VHSVKVWHYFBIFJ-HKZYLEAXSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5

2.1.5 Isomeric SMILES

CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5

2.2 Other Identifiers

2.2.1 UNII

TFS4QE36ZG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone

2. G-1 Cpd

2.3.2 Depositor-Supplied Synonyms

1. Gpr30 Agonist, G-1

2. G-1

3. 881639-98-1

4. Lns8801

5. Lns-8801

6. Tfs4qe36zg

7. Y3v5bv7okm

8. G 1 (anti-tumor Agent)

9. Chembl569766

10. 1-[(3as,4r,9br)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]ethanone

11. G1

12. 925419-53-0

13. Ethanone, 1-((3as,4r,9br)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)-

14. G-1 Cpd

15. Sr-01000506928

16. Gper Agonist

17. Unii-tfs4qe36zg

18. Unii-y3v5bv7okm

19. G 1 (gper Agonist)

20. Gtpl1014

21. Schembl12700948

22. Cid_3136849

23. Cid_5322399

24. Chebi:156296

25. Hms3414a07

26. Hms3650i22

27. Hms3678a07

28. Ml051

29. Ex-a3642

30. Zinc4172149

31. Bdbm50303803

32. Stk330808

33. Akos015969580

34. 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone

35. Hy-107216

36. Cs-0027669

37. Unm000000675701

38. Unm000011063001

39. Sr-01000506928-1

40. Sr-01000506928-3

41. Q27077759

42. G 1 (g Protein-coupled Estrogen Receptor Agonist)

43. (+/-)-1-[(3ar*,4s*,9bs*)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]- Ethanone

44. 1-((3as,4r,9br)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl)ethanone

45. 1-[4-(6-bromo-benzo[1,3]dioxol-5-yl)-3-alpha-4,5,9-beta-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]-ethanone

46. Ethanone, 1-((3ar,4s,9bs)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)-, Rel-

2.4 Create Date

2006-01-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈BrNO₃
Molecular Weight	412.3 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	411.04701 g/mol
Monoisotopic Mass	411.04701 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	596
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1