Edasalonexent

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Also known as: 1204317-86-1, Cat-1004, Edasalonexent [inn], Edasalonexent [usan], Af3z6434ks, Cat 1004

Molecular Formula

C₃₁H₄₂N₂O₃

Molecular Weight

490.7 g/mol

InChI Key

JQLBBYLGWHUHRW-KUBAVDMBSA-N

FDA UNII

AF3Z6434KS

Edasalonexent is under investigation in clinical trial NCT01511900 (A Multiple Ascending Dose Study of CAT-1004 in Patients With Type 2 Diabetes).

1 2D Structure

Edasalonexent

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide

2.1.2 InChI

InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

2.1.3 InChI Key

JQLBBYLGWHUHRW-KUBAVDMBSA-N

2.1.4 Canonical SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C1=CC=CC=C1O

2.1.5 Isomeric SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)C1=CC=CC=C1O

2.2 Other Identifiers

2.2.1 UNII

AF3Z6434KS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cat-1004

2.3.2 Depositor-Supplied Synonyms

1. 1204317-86-1

2. Cat-1004

3. Edasalonexent [inn]

4. Edasalonexent [usan]

5. Af3z6434ks

6. Cat 1004

7. N-[2-[[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide

8. Benzamide, 2-hydroxy-n-(2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)amino)ethyl)-

9. Unii-af3z6434ks

10. Amy350

11. Schembl1823117

12. Chembl3786673

13. Who 10223

14. Db15010

15. Hy-17630

16. Cs-0016786

17. Q27273902

18. N-(2-((4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenamido)ethyl)-2-hydroxybenzamide

19. N-(2-(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16, 19-hexaenamidoethyl)-2-hydroxybenzamide

20. N-(2-(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenamidoethyl)-2-hydroxybenzamide

2.4 Create Date

2010-03-01

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₂N₂O₃
Molecular Weight	490.7 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	18
Exact Mass	490.31954321 g/mol
Monoisotopic Mass	490.31954321 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	762
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	6
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1