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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 1253909-57-7, Icosabutate [inn], Icosabutate [who-dd], Prc-4016, Nst-4016, Prb-01022

Molecular Formula

C₂₄H₃₈O₃

Molecular Weight

374.6 g/mol

InChI Key

VOGXDRFFBBLZBT-AAQCHOMXSA-N

FDA UNII

562599X5JL

Icosabutate is under investigation in clinical trial NCT02373176 ([14C] Icosabutate -A Phase I Absorption, Metabolism and Excretion Study).

1 2D Structure

Icosabutate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid

2.1.2 InChI

InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-

2.1.3 InChI Key

VOGXDRFFBBLZBT-AAQCHOMXSA-N

2.1.4 Canonical SMILES

CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)O

2.1.5 Isomeric SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

562599X5JL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1253909-57-7

2. Icosabutate [inn]

3. Icosabutate [who-dd]

4. Prc-4016

5. Nst-4016

6. Prb-01022

7. 562599x5jl

8. 2-[(5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoxy]butanoic Acid

9. Butanoic Acid, 2-((5z,8z,11z,14z,17z)-5,8,11,14,17-eicosapentaen-1-yloxy)-

10. Rac-2-((5z,8z,11z,14z,17z)icosa-5,8,11,14,17-pentaen-1-yloxy)butanoic Acid

11. 2-[(5z,8z,11z,14z,17z)-5,8,11,14,17-eicosapentaen-1-yloxy]-butanoicacid

12. Icosabutate [usan:inn]

13. Unii-562599x5jl

14. Icosabutate (usan/inn)

15. Icosabutate [usan]

16. Schembl289973

17. Chembl3707220

18. Db12990

19. Hy-121212

20. Cs-0081238

21. D11211

22. Q27261360

23. 2-((5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaen-1-yloxy)butanoic Acid

24. 2-((5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenyloxy)butanoic Acid

2.4 Create Date

2014-09-29

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₈O₃
Molecular Weight	374.6 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	17
Exact Mass	374.28209507 g/mol
Monoisotopic Mass	374.28209507 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	484
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	5
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of non-alcoholic fatty liver disease including non-alcoholic steatohepatitis

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