Palovarotene

Synopsis, Chemistry

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Also known as: 410528-02-8, Rg-667, Ro-3300074, Sohonos, Clm-001, Ipn60120

Molecular Formula

C₂₇H₃₀N₂O₂

Molecular Weight

414.5 g/mol

InChI Key

YTFHCXIPDIHOIA-DHZHZOJOSA-N

FDA UNII

28K6I5M16G

Palovarotene is an orally available, selective retinoic acid receptor gamma agonist. Palovarotene selectively binds to the gamma retinoid agonist, thereby reducing inflammation and enhancing repair.

1 2D Structure

Palovarotene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(E)-2-[5,5,8,8-tetramethyl-3-(pyrazol-1-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

2.1.2 InChI

InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+

2.1.3 InChI Key

YTFHCXIPDIHOIA-DHZHZOJOSA-N

2.1.4 Canonical SMILES

CC1(CCC(C2=C1C=C(C(=C2)C=CC3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C

2.1.5 Isomeric SMILES

CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C

2.2 Other Identifiers

2.2.1 UNII

28K6I5M16G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. R-667

2. Rg-667

3. Ro-3300074

2.3.2 Depositor-Supplied Synonyms

1. 410528-02-8

2. Rg-667

3. Ro-3300074

4. Sohonos

5. Clm-001

6. Ipn60120

7. R-667

8. R 667

9. Ipn-60120

10. Ro 3300074

11. Ro3300074

12. 4-((1e)-2-(5,5,8,8-tetramethyl-3-(1h-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl)benzoic Acid

13. 4-[(e)-2-[5,5,8,8-tetramethyl-3-(pyrazol-1-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic Acid

14. 28k6i5m16g

15. (e)-4-(2-(3-((1h-pyrazol-1-yl)methyl)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic Acid

16. Benzoic Acid, 4-((1e)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1h-pyrazol-1-ylmethyl)-2-naphthalenyl)ethenyl)-

17. Palovarotene [usan]

18. Palovarotene [usan:inn]

19. Unii-28k6i5m16g

20. Palovarotene(r 667)

21. Palovarotene (usan/inn)

22. Palovarotene [inn]

23. Palovarotene [jan]

24. Palovarotene [who-dd]

25. Gtpl8276

26. Schembl4658931

27. Chembl2105648

28. Chebi:188559

29. Dtxsid301025696

30. Bcp16664

31. Ex-a3101

32. Who 9025

33. Zb1580

34. Zinc38467831

35. Cs-2031

36. Db12320

37. Ac-36331

38. Hy-14799

39. R667

40. R 667;ro 3300074

41. D09365

42. 528p028

43. A914214

44. Q15708269

45. 4-[(e)-2-(5,5,8,8-tetramethyl-3-pyrazol-1-ylmethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)vinyl]benzoic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀N₂O₂
Molecular Weight	414.5 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	414.230728204 g/mol
Monoisotopic Mass	414.230728204 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	662
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1